3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one

C31H33ClN4O2 — CID 10256409

IUPAC3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one
SMILESCC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C31H33ClN4O2/c1-22(2)29(35-18-17-34(16-15-28(35)37)20-23-9-5-3-6-10-23)30-33-27-19-25(32)13-14-26(27)31(38)36(30)21-24-11-7-4-8-12-24/h3-14,19,22,29H,15-18,20-21H2,1-2H3
InChIKeyUJELICBMZYJMAT-UHFFFAOYSA-N
MW529.08 g/mol
LogP5.53
Rot. Bonds7

About 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one

3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one (PubChem CID 10256409) has the molecular formula C31H33ClN4O2 and a molecular weight of 529.08 g/mol. Its IUPAC name is 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one
PubChem CID10256409
Molecular FormulaC31H33ClN4O2
Molecular Weight529.08 g/mol
Exact Mass528.23
IUPAC Name3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one
SMILESCC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C31H33ClN4O2/c1-22(2)29(35-18-17-34(16-15-28(35)37)20-23-9-5-3-6-10-23)30-33-27-19-25(32)13-14-26(27)31(38)36(30)21-24-11-7-4-8-12-24/h3-14,19,22,29H,15-18,20-21H2,1-2H3
InChIKeyUJELICBMZYJMAT-UHFFFAOYSA-N
XLogP5.53
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-amino-2-methylpropyl)-3-benzyl-7-chloroquinazolin-4-one
CID 22238798
3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one
CID 21097040
3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one
CID 21097016
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-bromo-N,N-dimethylacetamide;ethane
CID 143056327
3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one
CID 20785808
propan-2-yl 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)acetate
CID 174510963
3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one
CID 21091675
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2087664
3-benzyl-7-chloro-2-[1-[2-(2-chloro-6-methyl-4-pyridinyl)-4,4-dimethylimidazolidin-2-yl]-2-methylpropyl]quinazolin-4-one
CID 87888282
tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate
CID 69074256
3-benzyl-2-[1-(5,5-dimethyl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one
CID 21097004
3-benzyl-2-[2-methyl-1-(2-methylimidazol-1-yl)propyl]quinazolin-4-one
CID 21097005

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one?
The IUPAC name of 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one (CID 10256409) is 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one is CC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one?
The InChIKey is UJELICBMZYJMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O2/c1-22(2)29(35-18-17-34(16-15-28(35)37)20-23-9-5-3-6-10-23)30-33-27-19-25(32)13-14-26(27)31(38)36(30)21-24-11-7-4-8-12-24/h3-14,19,22,29H,15-18,20-21H2,1-2H3.
What are the key properties of 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one?
3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one has a molecular weight of 529.08 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one is sourced from PubChem (CID 10256409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).