3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one

C32H31ClN6O — CID 21097040

IUPAC3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one
SMILESCC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N1CC(C)(C)N=C1c1cnc2ccccc2n1
InChIInChI=1S/C32H31ClN6O/c1-20(2)28(39-19-32(3,4)37-29(39)27-17-34-24-12-8-9-13-25(24)35-27)30-36-26-16-22(33)14-15-23(26)31(40)38(30)18-21-10-6-5-7-11-21/h5-17,20,28H,18-19H2,1-4H3
InChIKeyHDCDIHBNISIRNA-UHFFFAOYSA-N
MW551.09 g/mol
LogP6.28
Rot. Bonds6

About 3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one

3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one (PubChem CID 21097040) has the molecular formula C32H31ClN6O and a molecular weight of 551.09 g/mol. Its IUPAC name is 3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one
PubChem CID21097040
Molecular FormulaC32H31ClN6O
Molecular Weight551.09 g/mol
Exact Mass550.22
IUPAC Name3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one
SMILESCC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N1CC(C)(C)N=C1c1cnc2ccccc2n1
InChIInChI=1S/C32H31ClN6O/c1-20(2)28(39-19-32(3,4)37-29(39)27-17-34-24-12-8-9-13-25(24)35-27)30-36-26-16-22(33)14-15-23(26)31(40)38(30)18-21-10-6-5-7-11-21/h5-17,20,28H,18-19H2,1-4H3
InChIKeyHDCDIHBNISIRNA-UHFFFAOYSA-N
XLogP6.28
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.09
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

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
3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one
CID 10256409
2-(1-amino-2-methylpropyl)-3-benzyl-7-chloroquinazolin-4-one
CID 22238798
3-benzyl-2-[1-(5,5-dimethyl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one
CID 21097004
3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one
CID 20785808
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
3-benzyl-2-[2-methyl-1-(2-methylimidazol-1-yl)propyl]quinazolin-4-one
CID 21097005
propan-2-yl 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)acetate
CID 174510963
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-bromo-N,N-dimethylacetamide;ethane
CID 143056327
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-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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one (CID 21097040) is 3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one is CC(C)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N1CC(C)(C)N=C1c1cnc2ccccc2n1.
What is the InChIKey of 3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one?
The InChIKey is HDCDIHBNISIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O/c1-20(2)28(39-19-32(3,4)37-29(39)27-17-34-24-12-8-9-13-25(24)35-27)30-36-26-16-22(33)14-15-23(26)31(40)38(30)18-21-10-6-5-7-11-21/h5-17,20,28H,18-19H2,1-4H3.
What are the key properties of 3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one?
3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one has a molecular weight of 551.09 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-2-[1-(5,5-dimethyl-2-quinoxalin-2-yl-4H-imidazol-3-yl)-2-methylpropyl]quinazolin-4-one is sourced from PubChem (CID 21097040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).