(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one

C31H30N2O — CID 126185855

IUPAC(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H30N2O/c1-22(2)25-15-17-26(18-16-25)30-32(21-24-9-5-4-6-10-24)29-12-8-7-11-28(29)31(34)33(30)27-19-13-23(3)14-20-27/h4-20,22,30H,21H2,1-3H3/t30-/m0/s1
InChIKeyRRQVBYCLFMTQBO-PMERELPUSA-N
MW446.59 g/mol
LogP7.48
Rot. Bonds5

About (2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one

(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one (PubChem CID 126185855) has the molecular formula C31H30N2O and a molecular weight of 446.59 g/mol. Its IUPAC name is (2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one
PubChem CID126185855
Molecular FormulaC31H30N2O
Molecular Weight446.59 g/mol
Exact Mass446.24
IUPAC Name(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H30N2O/c1-22(2)25-15-17-26(18-16-25)30-32(21-24-9-5-4-6-10-24)29-12-8-7-11-28(29)31(34)33(30)27-19-13-23(3)14-20-27/h4-20,22,30H,21H2,1-3H3/t30-/m0/s1
InChIKeyRRQVBYCLFMTQBO-PMERELPUSA-N
XLogP7.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one
CID 126172204
methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate
CID 126174117
[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate
CID 126187977
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
CID 126174635
methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate
CID 126176054
(2R)-1-benzyl-2-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126183550
(2R)-1-benzyl-2-(3,4-dichlorophenyl)-3-phenyl-2H-quinazolin-4-one
CID 126346502
(2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126182026
(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one
CID 126175982
(2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
CID 126345823
N-benzyl-2-[4-[(2R)-1-benzyl-4-oxo-3-phenyl-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126358405
2-[(2R)-1-benzyl-4-oxo-3-phenyl-2H-quinazolin-2-yl]benzoic acid
CID 126348937

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one?
The IUPAC name of (2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one (CID 126185855) is (2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one.
What is the SMILES notation for (2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one?
The canonical SMILES for (2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one is Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one?
The InChIKey is RRQVBYCLFMTQBO-PMERELPUSA-N. The full InChI is InChI=1S/C31H30N2O/c1-22(2)25-15-17-26(18-16-25)30-32(21-24-9-5-4-6-10-24)29-12-8-7-11-28(29)31(34)33(30)27-19-13-23(3)14-20-27/h4-20,22,30H,21H2,1-3H3/t30-/m0/s1.
What are the key properties of (2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one?
(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one has a molecular weight of 446.59 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one is sourced from PubChem (CID 126185855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).