4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile

C23H19N3O — CID 40790571

IUPAC4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccccc2N[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C23H19N3O/c1-16(18-7-3-2-4-8-18)26-22(19-13-11-17(15-24)12-14-19)25-21-10-6-5-9-20(21)23(26)27/h2-14,16,22,25H,1H3/t16-,22-/m0/s1
InChIKeyFOCFCARIFXQDDO-AOMKIAJQSA-N
MW353.43 g/mol
LogP4.89
Rot. Bonds3

About 4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile

4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile (PubChem CID 40790571) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile
PubChem CID40790571
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccccc2N[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C23H19N3O/c1-16(18-7-3-2-4-8-18)26-22(19-13-11-17(15-24)12-14-19)25-21-10-6-5-9-20(21)23(26)27/h2-14,16,22,25H,1H3/t16-,22-/m0/s1
InChIKeyFOCFCARIFXQDDO-AOMKIAJQSA-N
XLogP4.89
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-3-(1-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 143147910
(2R)-2-(3-hydroxyphenyl)-3-[(1R)-1-phenylethyl]-1,2-dihydroquinazolin-4-one
CID 40795206
(2S)-2-(furan-2-yl)-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one
CID 41024276
4-[2-hydroxy-4-oxo-1-(1-phenylethyl)azetidin-3-yl]benzonitrile
CID 21219514
4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile
CID 54101496
(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008066
3-butan-2-yl-2-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779004
(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012010
(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 9008120
(2S)-3-[(2S)-butan-2-yl]-2-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007947
2-[4-[(2S)-3-[(2R)-butan-2-yl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 94452264
(2S)-3-hydroxy-2-phenyl-1,2-dihydroquinazolin-4-one
CID 692260

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile?
The IUPAC name of 4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile (CID 40790571) is 4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile is C[C@@H](c1ccccc1)N1C(=O)c2ccccc2N[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile?
The InChIKey is FOCFCARIFXQDDO-AOMKIAJQSA-N. The full InChI is InChI=1S/C23H19N3O/c1-16(18-7-3-2-4-8-18)26-22(19-13-11-17(15-24)12-14-19)25-21-10-6-5-9-20(21)23(26)27/h2-14,16,22,25H,1H3/t16-,22-/m0/s1.
What are the key properties of 4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile?
4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile has a molecular weight of 353.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-oxo-3-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-2-yl]benzonitrile is sourced from PubChem (CID 40790571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).