ISDA: 15AG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PSC

IUPAC Name: 7-fluoro-N-[(3S)-4-methylideneoxolan-3-yl]-9H-pyrimido[4,5-b]indol-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C=C1COC[C@H]1Nc1ncnc2[nH]c3ccccc3c12

InChI: InChI=1S/C15H14N4O/c1-9-6-20-7-12(9)19-15-13-10-4-2-3-5-11(10)18-14(13)16-8-17-15/h2-5,8,12H,1,6-7H2,(H2,16,17,18,19)/t12-/m1/s1

InChI Key: QFYQTCNLBXRFDZ-GFCCVEGCSA-N

Physiochemical Descriptor:

Formula: C15 H13 F N4 O

Molecular weight: 284.288

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	7-fluoro-N-[(3S)-4-methylideneoxolan-3-yl]-9H-pyrimido[4,5-b]indol-4-amine
OpenEye OEToolkits	3.1.0.0	7-fluoranyl-~{N}-[(3~{S})-4-methylideneoxolan-3-yl]-9~{H}-pyrimido[4,5-b]indol-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc2c3c(ncnc3[NH]c2c1)NC1COCC1=C
InChI	InChI	1.06	InChI=1S/C15H13FN4O/c1-8-5-21-6-12(8)20-15-13-10-3-2-9(16)4-11(10)19-14(13)17-7-18-15/h2-4,7,12H,1,5-6H2,(H2,17,18,19,20)/t12-/m1/s1
InChIKey	InChI	1.06	HBQQXXPOHPACKL-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(N[C@@H]4COCC4=C)c23)c1
SMILES	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(N[CH]4COCC4=C)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C=C1COC[C@H]1Nc2c3c4ccc(cc4[nH]c3ncn2)F
SMILES	OpenEye OEToolkits	3.1.0.0	C=C1COCC1Nc2c3c4ccc(cc4[nH]c3ncn2)F