ISDA: 9TC5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JU9

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)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/t24-,25+

InChI Key: YBMIJTAFEDMGBD-PLQXJYEYSA-N

Physiochemical Descriptor:

Formula: C36 H36 F3 N5 O3

Molecular weight: 643.698

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 47

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C36H36F3N5O3/c1-4-20-7-5-8-21-11-23(45)12-24(28(20)21)29-26(38)13-25-31(30(29)39)40-33(47-19-36-9-6-10-44(36)16-22(37)14-36)41-32(25)43-17-34(2)15-27(46)35(3,18-43)42-34/h1,5,7-8,11-13,22,27,42,45-46H,6,9-10,14-19H2,2-3H3/t22-,27-,34+,35+,36+/m1/s1
InChIKey	InChI	1.06	LGCILZYDWAHERG-KZLNXZCZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]12C[C@@H](O)[C@](C)(CN(C1)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8cccc(C#C)c78)N2
SMILES	CACTVS	3.385	C[C]12C[CH](O)[C](C)(CN(C1)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8cccc(C#C)c78)N2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@]12C[C@H]([C@@](N1)(CN(C2)c3c4cc(c(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c7cc(cc8c7c(ccc8)C#C)O)F)C)O
SMILES	OpenEye OEToolkits	2.0.7	CC12CC(C(N1)(CN(C2)c3c4cc(c(c(c4nc(n3)OCC56CCCN5CC(C6)F)F)c7cc(cc8c7c(ccc8)C#C)O)F)C)O

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