ISDA: 7HCA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1A0Q

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1ncnc2[nH]c3ccccc3c12

InChI: InChI=1S/C14H13N5O/c20-11-6-3-7-19(11)18-14-12-9-4-1-2-5-10(9)17-13(12)15-8-16-14/h1-2,4-5,8H,3,6-7H2,(H2,15,16,17,18)

InChI Key: RQWBQNAVYXQASS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H16 F N5 O

Molecular weight: 313.330

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O)CCC1(C)C
InChI	InChI	1.06	InChI=1S/C16H16FN5O/c1-16(2)6-5-12(23)22(16)21-15-13-10-4-3-9(17)7-11(10)20-14(13)18-8-19-15/h3-4,7-8H,5-6H2,1-2H3,(H2,18,19,20,21)
InChIKey	InChI	1.06	FRVSBRRIUMMGMU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1(CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F)C

Chemical Database Mapping

Database	Reference ID
PubChem	176491787