ISDA: 8P4H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UM6

IUPAC Name: 7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1nc(N2CCCC2)c2ccccc2n1-c1ccccc1

InChI: InChI=1S/C18H17N3O/c22-18-19-17(20-12-6-7-13-20)15-10-4-5-11-16(15)21(18)14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2

InChI Key: MWZCNOJRGLDKKW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H15 Cl F N3 O

Molecular weight: 343.783

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-chloranyl-4-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H15ClFN3O/c19-12-6-7-15-16(10-12)23(14-4-2-1-3-5-14)18(24)21-17(15)22-9-8-13(20)11-22/h1-7,10,13H,8-9,11H2/t13-/m1/s1
InChIKey	InChI	1.06	GPTUSHRRTGGGTD-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	F[C@@H]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24
SMILES	CACTVS	3.385	F[CH]1CCN(C1)C2=NC(=O)N(c3ccccc3)c4cc(Cl)ccc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2c3cc(ccc3C(=NC2=O)N4CC[C@H](C4)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2c3cc(ccc3C(=NC2=O)N4CCC(C4)F)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	150331522
SureChEMBL	SCHEMBL22093247