ISDA: 9TBW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JU7

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-(1,4-oxazepan-4-yl)quinazolin-7-yl]-5-chloranyl-naphthalen-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3ccc4c(N5CCCOCC5)nc(OCC56CCCN5CCC6)nc4c3)cccc2c1

InChI: InChI=1S/C31H34N4O2/c1-2-9-25-23(7-1)8-3-10-26(25)24-11-12-27-28(21-24)32-30(33-29(27)34-15-6-19-36-20-18-34)37-22-31-13-4-16-35(31)17-5-14-31/h1-3,7-12,21H,4-6,13-20,22H2

InChI Key: AQKFZAJYYIBKTK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C31 H30 Cl F3 N4 O3

Molecular weight: 599.043

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 42

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C31H30ClF3N4O3/c32-23-5-1-4-18-12-20(40)13-21(25(18)23)26-24(34)14-22-28(27(26)35)36-30(37-29(22)38-7-3-10-41-11-9-38)42-17-31-6-2-8-39(31)16-19(33)15-31/h1,4-5,12-14,19,40H,2-3,6-11,15-17H2/t19-,31+/m1/s1
InChIKey	InChI	1.06	JZWSNACXQBZRDR-KKIUXKEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc2cccc(Cl)c2c(c1)c3c(F)cc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7CCCOCC7
SMILES	CACTVS	3.385	Oc1cc2cccc(Cl)c2c(c1)c3c(F)cc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7CCCOCC7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2cc(cc(c2c(c1)Cl)c3c(cc4c(c3F)nc(nc4N5CCCOCC5)OC[C@@]67CCCN6C[C@@H](C7)F)F)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cc(cc(c2c(c1)Cl)c3c(cc4c(c3F)nc(nc4N5CCCOCC5)OCC67CCCN6CC(C7)F)F)O

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