8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C20H13Cl2N3O — CID 118586577

IUPAC8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C20H13Cl2N3O/c21-15-4-1-12(2-5-15)13-3-6-16-18(9-13)25-20(26)11-17(24-16)14-7-8-23-19(22)10-14/h1-10H,11H2,(H,25,26)
InChIKeyUFSJNPQULFHBCD-UHFFFAOYSA-N
MW382.25 g/mol
LogP5.52
Rot. Bonds2

About 8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one

8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 118586577) has the molecular formula C20H13Cl2N3O and a molecular weight of 382.25 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID118586577
Molecular FormulaC20H13Cl2N3O
Molecular Weight382.25 g/mol
Exact Mass381.04
IUPAC Name8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C20H13Cl2N3O/c21-15-4-1-12(2-5-15)13-3-6-16-18(9-13)25-20(26)11-17(24-16)14-7-8-23-19(22)10-14/h1-10H,11H2,(H,25,26)
InChIKeyUFSJNPQULFHBCD-UHFFFAOYSA-N
XLogP5.52
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.25
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 118586577) is 8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3ccc(Cl)cc3)cc2N1.
What is the InChIKey of 8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is UFSJNPQULFHBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O/c21-15-4-1-12(2-5-15)13-3-6-16-18(9-13)25-20(26)11-17(24-16)14-7-8-23-19(22)10-14/h1-10H,11H2,(H,25,26).
What are the key properties of 8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 382.25 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 118586577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).