ISDA: 9TC2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JU3

IUPAC Name: (6~{R})-1-[7-(8-chloranyl-3-oxidanyl-naphthalen-1-yl)-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]quinazolin-4-yl]-6-methyl-1,4-diazepan-4-ium-6-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3ccc4c(N5CCCNCC5)nc(OCC56CCCN5CCC6)nc4c3)cccc2c1

InChI: InChI=1S/C31H35N5O/c1-2-9-25-23(7-1)8-3-10-26(25)24-11-12-27-28(21-24)33-30(34-29(27)35-17-6-15-32-16-20-35)37-22-31-13-4-18-36(31)19-5-14-31/h1-3,7-12,21,32H,4-6,13-20,22H2

InChI Key: BKIHTMBRBZQWQW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C32 H33 Cl F3 N5 O3

Molecular weight: 628.084

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(6~{R})-1-[7-(8-chloranyl-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]-6-methyl-1,4-diazepan-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C32H33ClF3N5O3/c1-31(43)15-37-7-9-40(16-31)29-22-12-24(35)26(21-11-20(42)10-18-4-2-5-23(33)25(18)21)27(36)28(22)38-30(39-29)44-17-32-6-3-8-41(32)14-19(34)13-32/h2,4-5,10-12,19,37,42-43H,3,6-9,13-17H2,1H3/t19-,31-,32+/m1/s1
InChIKey	InChI	1.06	GAQBENBCMLVYGK-PUPCTGGMSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@]1(O)CNCCN(C1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(c(F)cc25)c6cc(O)cc7cccc(Cl)c67
SMILES	CACTVS	3.385	C[C]1(O)CNCCN(C1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(c(F)cc25)c6cc(O)cc7cccc(Cl)c67
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@]1(CNCCN(C1)c2c3cc(c(c(c3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cc(cc7c6c(ccc7)Cl)O)F)O
SMILES	OpenEye OEToolkits	2.0.7	CC1(CNCCN(C1)c2c3cc(c(c(c3nc(n2)OCC45CCCN4CC(C5)F)F)c6cc(cc7c6c(ccc7)Cl)O)F)O

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