N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide

C29H21Cl2N3O2 — CID 3188187

IUPACN-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide
SMILESO=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1)c1ccc(Cl)cc1
InChIInChI=1S/C29H21Cl2N3O2/c30-22-11-9-21(10-12-22)28(35)32-24-13-14-26-25(17-24)29(36)34(18-20-7-4-8-23(31)15-20)27(33-26)16-19-5-2-1-3-6-19/h1-15,17H,16,18H2,(H,32,35)
InChIKeyPXSHSQNYJWHRGL-UHFFFAOYSA-N
MW514.41 g/mol
LogP6.59
Rot. Bonds6

About N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide

N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide (PubChem CID 3188187) has the molecular formula C29H21Cl2N3O2 and a molecular weight of 514.41 g/mol. Its IUPAC name is N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide
PubChem CID3188187
Molecular FormulaC29H21Cl2N3O2
Molecular Weight514.41 g/mol
Exact Mass513.10
IUPAC NameN-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide
SMILESO=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1)c1ccc(Cl)cc1
InChIInChI=1S/C29H21Cl2N3O2/c30-22-11-9-21(10-12-22)28(35)32-24-13-14-26-25(17-24)29(36)34(18-20-7-4-8-23(31)15-20)27(33-26)16-19-5-2-1-3-6-19/h1-15,17H,16,18H2,(H,32,35)
InChIKeyPXSHSQNYJWHRGL-UHFFFAOYSA-N
XLogP6.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide
CID 1174108
1-[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-3-phenylurea
CID 1174061
3-chloro-N-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide
CID 3188335
N-[2-benzyl-4-oxo-3-[(4-phenylphenyl)methyl]quinazolin-6-yl]-3-phenylpropanamide
CID 3188285
N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]furan-2-carboxamide
CID 3188306
N-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]benzamide
CID 1456531
N-(3-benzyl-2-cyclopropyl-4-oxoquinazolin-6-yl)pyridine-4-carboxamide
CID 1456521
N-(2-aminophenyl)-4-[(6-chloro-2-methyl-4-oxoquinazolin-3-yl)methyl]benzamide
CID 10159021
N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]thiophene-2-carboxamide
CID 3188320
ethyl 4-[[3-[(3-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]amino]-4-oxobutanoate
CID 3197719
2-benzyl-1-[(3-chlorophenyl)methyl]benzimidazole
CID 18879539
1-(4-chlorophenyl)-3-[3-[[4-(2-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]urea
CID 3188343

Frequently Asked Questions

What is the IUPAC name of N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide?
The IUPAC name of N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide (CID 3188187) is N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide?
The canonical SMILES for N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide is O=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3cccc(Cl)c3)c(=O)c2c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide?
The InChIKey is PXSHSQNYJWHRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O2/c30-22-11-9-21(10-12-22)28(35)32-24-13-14-26-25(17-24)29(36)34(18-20-7-4-8-23(31)15-20)27(33-26)16-19-5-2-1-3-6-19/h1-15,17H,16,18H2,(H,32,35).
What are the key properties of N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide?
N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide has a molecular weight of 514.41 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzyl-3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]-4-chlorobenzamide is sourced from PubChem (CID 3188187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).