ISDA: 9U3Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENW

IUPAC Name: 2-azanyl-4-[6-chloranyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(2R,8S)-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC45CCCN4CCC5)nc3c2)c2ccsc2c1

InChI: InChI=1S/C30H33N5OS/c1-4-23(24-10-15-37-27(24)5-1)20-6-9-25-26(16-20)32-29(36-19-30-11-2-13-35(30)14-3-12-30)33-28(25)34-17-21-7-8-22(18-34)31-21/h1,4-6,9-10,15-16,21-22,31H,2-3,7-8,11-14,17-19H2/t21-,22+

InChI Key: STRNZOUKALUHMT-SZPZYZBQSA-N

Physiochemical Descriptor:

Formula: C31 H30 Cl F2 N7 O S

Molecular weight: 622.131

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-azanyl-4-[6-chloranyl-4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C31H30ClF2N7OS/c32-22-9-20-27(26(34)25(22)19-3-1-4-23-24(19)21(11-35)28(36)43-23)38-30(39-29(20)40-13-17-5-6-18(14-40)37-17)42-15-31-7-2-8-41(31)12-16(33)10-31/h1,3-4,9,16-18,37H,2,5-8,10,12-15,36H2/t16-,17-,18+,31+/m1/s1
InChIKey	InChI	1.06	MGFNJRQYLGELMC-GOFJDHAJSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1sc2cccc(c3c(Cl)cc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@H]8CC[C@@H](C7)N8)c2c1C#N
SMILES	CACTVS	3.385	Nc1sc2cccc(c3c(Cl)cc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C7)N8)c2c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1)sc(c2C#N)N)c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1)sc(c2C#N)N)c3c(cc4c(c3F)nc(nc4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	169126653
SureChEMBL	25338380,30539132

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