ISDA: 9TC6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JU2

IUPAC Name: 4-[6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1~{S},5~{S},6~{R})-6-methoxy-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-naphthalen-2-ol

Formal Charge: 2

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3ccc4c(N5CC6CCC(C5)[NH2+]6)nc(OC[C@]56CCC[N@H+]5CCC6)nc4c3)cccc2c1

InChI: InChI=1S/C32H35N5O/c1-2-8-26-22(6-1)7-3-9-27(26)23-10-13-28-29(18-23)34-31(38-21-32-14-4-16-37(32)17-5-15-32)35-30(28)36-19-24-11-12-25(20-36)33-24/h1-3,6-10,13,18,24-25,33H,4-5,11-12,14-17,19-21H2/p+2/t24-,25+

InChI Key: YBMIJTAFEDMGBD-PLQXJYEYSA-P

Physiochemical Descriptor:

Formula: C37 H40 F3 N5 O3

Molecular weight: 659.740

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 48

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-2,3,4,5,6,7-hexahydro-1~{H}-pyrrolizin-4-ium-8-yl]methoxy]-4-[(1~{S},5~{S},6~{R})-6-methoxy-1,5-dimethyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-naphthalen-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C37H38F3N5O3/c1-5-21-8-6-9-22-12-24(46)13-25(29(21)22)30-27(39)14-26-32(31(30)40)41-34(48-20-37-10-7-11-45(37)17-23(38)15-37)42-33(26)44-18-35(2)16-28(47-4)36(3,19-44)43-35/h1,6,8-9,12-14,23,28,43,46H,7,10-11,15-20H2,2-4H3/p+2/t23-,28-,35+,36+,37+/m1/s1
InChIKey	InChI	1.06	DGFLJLNHQOUZEE-HDPXPRJHSA-P
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H]1C[C@@]2(C)CN(C[C@]1(C)[NH2+]2)c3nc(OC[C@@]45CCC[NH+]4C[C@H](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8cccc(C#C)c78
SMILES	CACTVS	3.385	CO[CH]1C[C]2(C)CN(C[C]1(C)[NH2+]2)c3nc(OC[C]45CCC[NH+]4C[CH](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8cccc(C#C)c78
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@]12C[C@H]([C@@]([NH2+]1)(CN(C2)c3c4cc(c(c(c4nc(n3)OC[C@@]56CCC[NH+]5C[C@@H](C6)F)F)c7cc(cc8c7c(ccc8)C#C)O)F)C)OC
SMILES	OpenEye OEToolkits	2.0.7	CC12CC(C([NH2+]1)(CN(C2)c3c4cc(c(c(c4nc(n3)OCC56CCC[NH+]5CC(C6)F)F)c7cc(cc8c7c(ccc8)C#C)O)F)C)OC

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