ISDA: 12XE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DEM

IUPAC Name: (4P)-5-ethynyl-6-fluoro-4-(8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-4-{(1R,5S)-8-[(1-methyl-1H-imidazol-4-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3cc4nc(OCC56CCCN5CCC6)nc(N5C[C@H]6CC[C@@H](C5)N6Cc5c[nH]cn5)c4cn3)cccc2c1

InChI: InChI=1S/C35H38N8O/c1-2-8-28-24(6-1)7-3-9-29(28)31-16-32-30(18-37-31)33(40-34(39-32)44-22-35-12-4-14-42(35)15-5-13-35)41-20-26-10-11-27(21-41)43(26)19-25-17-36-23-38-25/h1-3,6-9,16-18,23,26-27H,4-5,10-15,19-22H2,(H,36,38)/t26-,27+

InChI Key: QHLHQVXKUOOHJS-MKPDMIMOSA-N

Physiochemical Descriptor:

Formula: C38 H37 F3 N8 O2

Molecular weight: 694.748

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 51

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4P)-5-ethynyl-6-fluoro-4-(8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-4-{(1R,5S)-8-[(1-methyl-1H-imidazol-4-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
OpenEye OEToolkits	3.1.0.0	5-ethynyl-6-fluoranyl-4-[8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1~{R},5~{S})-8-[(1-methylimidazol-4-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(C1)N2Cc1cn(C)cn1)c1cc(O)cc2ccc(F)c(C#C)c21
InChI	InChI	1.06	InChI=1S/C38H37F3N8O2/c1-3-28-31(40)8-5-22-11-27(50)12-29(32(22)28)34-33(41)35-30(14-42-34)36(45-37(44-35)51-20-38-9-4-10-48(38)15-23(39)13-38)47-18-25-6-7-26(19-47)49(25)17-24-16-46(2)21-43-24/h1,5,8,11-12,14,16,21,23,25-26,50H,4,6-7,9-10,13,15,17-20H2,2H3/t23-,25-,26+,38+/m1/s1
InChIKey	InChI	1.06	FIMBGNQQKKTACL-HUWNPGNESA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnc(CN2[C@@H]3CC[C@H]2CN(C3)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc7c(F)c(ncc47)c8cc(O)cc9ccc(F)c(C#C)c89)c1
SMILES	CACTVS	3.385	Cn1cnc(CN2[CH]3CC[CH]2CN(C3)c4nc(OC[C]56CCCN5C[CH](F)C6)nc7c(F)c(ncc47)c8cc(O)cc9ccc(F)c(C#C)c89)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1cc(nc1)CN2[C@@H]3CC[C@H]2CN(C3)c4c5cnc(c(c5nc(n4)OC[C@@]67CCCN6C[C@@H](C7)F)F)c8cc(cc9c8c(c(cc9)F)C#C)O
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(nc1)CN2C3CCC2CN(C3)c4c5cnc(c(c5nc(n4)OCC67CCCN6CC(C7)F)F)c8cc(cc9c8c(c(cc9)F)C#C)O

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