ISDA: 7HC5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1A02

IUPAC Name: (5R)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-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: C15 H14 F N5 O

Molecular weight: 299.303

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O)CCC1C
InChI	InChI	1.06	InChI=1S/C15H14FN5O/c1-8-2-5-12(22)21(8)20-15-13-10-4-3-9(16)6-11(10)19-14(13)17-7-18-15/h3-4,6-8H,2,5H2,1H3,(H2,17,18,19,20)/t8-/m1/s1
InChIKey	InChI	1.06	UHALWXUZDPMFAG-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	C[CH]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F

Chemical Database Mapping

Database	Reference ID
PubChem	176491782
SureChEMBL	31706837