ISDA: 7HC8

A1A0Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1A0Z

IUPAC Name: (5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC[C@@H](c2ccccc2)N1Nc1ncnc2[nH]c3ccccc3c12

InChI: InChI=1S/C20H17N5O/c26-17-11-10-16(13-6-2-1-3-7-13)25(17)24-20-18-14-8-4-5-9-15(14)23-19(18)21-12-22-20/h1-9,12,16H,10-11H2,(H2,21,22,23,24)/t16-/m0/s1

InChI Key: WGFMRSOCKBSKDC-INIZCTEOSA-N

Physiochemical Descriptor:

Formula: C20 H16 F N5 O

Molecular weight: 361.372

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-5-phenyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O)CCC1c1ccccc1
InChI	InChI	1.06	InChI=1S/C20H16FN5O/c21-13-6-7-14-15(10-13)24-19-18(14)20(23-11-22-19)25-26-16(8-9-17(26)27)12-4-2-1-3-5-12/h1-7,10-11,16H,8-9H2,(H2,22,23,24,25)/t16-/m0/s1
InChIKey	InChI	1.06	TYRMPBYKQUAOMJ-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(NN4[C@@H](CCC4=O)c5ccccc5)c23)c1
SMILES	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(NN4[CH](CCC4=O)c5ccccc5)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4c5ccc(cc5[nH]c4ncn3)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2CCC(=O)N2Nc3c4c5ccc(cc5[nH]c4ncn3)F

Chemical Database Mapping

Database	Reference ID
PubChem	176491785

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