ISDA: 9XYH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CRQ

IUPAC Name: 4-[4-({7-chloro-3-[(1S)-1-cyanoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}methyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(CN2CCN(c3ccccc3)CC2)nc2ccccc12

InChI: InChI=1S/C19H20N4O/c24-19-16-8-4-5-9-17(16)20-18(21-19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,21,24)

InChI Key: BDTMVYOHGOZGCN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H20 Cl F3 N6 O

Molecular weight: 500.903

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-[4-({7-chloro-3-[(1S)-1-cyanoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}methyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
OpenEye OEToolkits	3.1.0.0	4-[4-[[7-chloranyl-3-[(1~{S})-1-cyanoethyl]-4-oxidanylidene-quinazolin-2-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cc(ccc1C#N)N1CCN(CC2=Nc3cc(Cl)ccc3C(=O)N2C(C)C#N)CC1
InChI	InChI	1.06	InChI=1S/C24H20ClF3N6O/c1-15(12-29)34-22(31-21-10-17(25)3-5-19(21)23(34)35)14-32-6-8-33(9-7-32)18-4-2-16(13-30)20(11-18)24(26,27)28/h2-5,10-11,15H,6-9,14H2,1H3/t15-/m0/s1
InChIKey	InChI	1.06	BXKKKAXDFWWIBK-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](C#N)N1C(=Nc2cc(Cl)ccc2C1=O)CN3CCN(CC3)c4ccc(C#N)c(c4)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](C#N)N1C(=Nc2cc(Cl)ccc2C1=O)CN3CCN(CC3)c4ccc(C#N)c(c4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H](C#N)N1C(=Nc2cc(ccc2C1=O)Cl)CN3CCN(CC3)c4ccc(c(c4)C(F)(F)F)C#N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C#N)N1C(=Nc2cc(ccc2C1=O)Cl)CN3CCN(CC3)c4ccc(c(c4)C(F)(F)F)C#N