ISDA: 15DD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PSD

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCCN1Nc1ncnc2[nH]c3ccccc3c12

InChI: InChI=1S/C15H15N5O/c21-12-7-3-4-8-20(12)19-15-13-10-5-1-2-6-11(10)18-14(13)16-9-17-15/h1-2,5-6,9H,3-4,7-8H2,(H2,16,17,18,19)

InChI Key: QMLPDNAABUXVCW-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	1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]piperidin-2-one
OpenEye OEToolkits	3.1.0.0	1-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]piperidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc2c3c(ncnc3[NH]c2c1)NN1CCCCC1=O
InChI	InChI	1.06	InChI=1S/C15H14FN5O/c16-9-4-5-10-11(7-9)19-14-13(10)15(18-8-17-14)20-21-6-2-1-3-12(21)22/h4-5,7-8H,1-3,6H2,(H2,17,18,19,20)
InChIKey	InChI	1.06	YAWBNOXEIYVCCS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(NN4CCCCC4=O)c23)c1
SMILES	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(NN4CCCCC4=O)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1F)[nH]c3c2c(ncn3)NN4CCCCC4=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1F)[nH]c3c2c(ncn3)NN4CCCCC4=O