1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one

C24H20Cl2N2O2 — CID 19243614

IUPAC1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C24H20Cl2N2O2/c1-16-14-27(24(30)17-7-3-2-4-8-17)21-9-5-6-10-22(21)28(23(16)29)15-18-11-12-19(25)13-20(18)26/h2-13,16H,14-15H2,1H3
InChIKeyMBVIPOCBYRWPJT-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.82
Rot. Bonds3

About 1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one

1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 19243614) has the molecular formula C24H20Cl2N2O2 and a molecular weight of 439.34 g/mol. Its IUPAC name is 1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID19243614
Molecular FormulaC24H20Cl2N2O2
Molecular Weight439.34 g/mol
Exact Mass438.09
IUPAC Name1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C24H20Cl2N2O2/c1-16-14-27(24(30)17-7-3-2-4-8-17)21-9-5-6-10-22(21)28(23(16)29)15-18-11-12-19(25)13-20(18)26/h2-13,16H,14-15H2,1H3
InChIKeyMBVIPOCBYRWPJT-UHFFFAOYSA-N
XLogP5.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one (CID 19243614) is 1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one is CC1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is MBVIPOCBYRWPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O2/c1-16-14-27(24(30)17-7-3-2-4-8-17)21-9-5-6-10-22(21)28(23(16)29)15-18-11-12-19(25)13-20(18)26/h2-13,16H,14-15H2,1H3.
What are the key properties of 1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 439.34 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 19243614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).