7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one

C16H13ClN2O2 — CID 3046344

IUPAC7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one
SMILESCOC1(c2ccccc2)N=CC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H13ClN2O2/c1-21-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15(20)10-18-16/h2-10H,1H3,(H,19,20)
InChIKeyMVINBWPQNGFIJM-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.21
Rot. Bonds2

About 7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one

7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one (PubChem CID 3046344) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one
PubChem CID3046344
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one
SMILESCOC1(c2ccccc2)N=CC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H13ClN2O2/c1-21-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15(20)10-18-16/h2-10H,1H3,(H,19,20)
InChIKeyMVINBWPQNGFIJM-UHFFFAOYSA-N
XLogP3.21
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-chloro-5-methoxy-5-phenyl-1H-1,4-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 7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one (CID 3046344) is 7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one is COC1(c2ccccc2)N=CC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one?
The InChIKey is MVINBWPQNGFIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-21-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15(20)10-18-16/h2-10H,1H3,(H,19,20).
What are the key properties of 7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one?
7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one has a molecular weight of 300.75 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methoxy-5-phenyl-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3046344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).