4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H20Cl2N2O2 — CID 22632686

IUPAC4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2CN(C(=O)c2ccc(Cl)cc2)C1Cc1ccc(CCl)cc1
InChIInChI=1S/C24H20Cl2N2O2/c25-14-17-7-5-16(6-8-17)13-22-23(29)27-21-4-2-1-3-19(21)15-28(22)24(30)18-9-11-20(26)12-10-18/h1-12,22H,13-15H2,(H,27,29)
InChIKeyIRWIZTMIRUBUCZ-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.28
Rot. Bonds4

About 4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 22632686) has the molecular formula C24H20Cl2N2O2 and a molecular weight of 439.34 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID22632686
Molecular FormulaC24H20Cl2N2O2
Molecular Weight439.34 g/mol
Exact Mass438.09
IUPAC Name4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2CN(C(=O)c2ccc(Cl)cc2)C1Cc1ccc(CCl)cc1
InChIInChI=1S/C24H20Cl2N2O2/c25-14-17-7-5-16(6-8-17)13-22-23(29)27-21-4-2-1-3-19(21)15-28(22)24(30)18-9-11-20(26)12-10-18/h1-12,22H,13-15H2,(H,27,29)
InChIKeyIRWIZTMIRUBUCZ-UHFFFAOYSA-N
XLogP5.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 22632686) is 4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2CN(C(=O)c2ccc(Cl)cc2)C1Cc1ccc(CCl)cc1.
What is the InChIKey of 4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is IRWIZTMIRUBUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O2/c25-14-17-7-5-16(6-8-17)13-22-23(29)27-21-4-2-1-3-19(21)15-28(22)24(30)18-9-11-20(26)12-10-18/h1-12,22H,13-15H2,(H,27,29).
What are the key properties of 4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 439.34 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-3-[[4-(chloromethyl)phenyl]methyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22632686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).