ISDA: 15DL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DWF

IUPAC Name: (3S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-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: 2

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(3~{S})-1-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-3-methyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc2c3c(ncnc3[NH]c2c1)NN1CCC(C)C1=O
InChI	InChI	1.06	InChI=1S/C15H14FN5O/c1-8-4-5-21(15(8)22)20-14-12-10-3-2-9(16)6-11(10)19-13(12)17-7-18-14/h2-3,6-8H,4-5H2,1H3,(H2,17,18,19,20)/t8-/m0/s1
InChIKey	InChI	1.06	IKCALUYMMHTJIA-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCN(Nc2ncnc3[nH]c4cc(F)ccc4c23)C1=O
SMILES	CACTVS	3.385	C[CH]1CCN(Nc2ncnc3[nH]c4cc(F)ccc4c23)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CCN(C1=O)Nc2c3c4ccc(cc4[nH]c3ncn2)F
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCN(C1=O)Nc2c3c4ccc(cc4[nH]c3ncn2)F