(7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate

C18H15BrN2O3 — CID 629081

IUPAC(7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate
SMILESCC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2N(C)C1=O
InChIInChI=1S/C18H15BrN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3
InChIKeyCHXMERIMJGXOAR-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.15
Rot. Bonds2

About (7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate

(7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate (PubChem CID 629081) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is (7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate.

Molecular Properties

Compound Name(7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate
PubChem CID629081
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name(7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate
SMILESCC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2N(C)C1=O
InChIInChI=1S/C18H15BrN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3
InChIKeyCHXMERIMJGXOAR-UHFFFAOYSA-N
XLogP3.15
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate 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-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate?
The IUPAC name of (7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate (CID 629081) is (7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate.
What is the SMILES notation for (7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate?
The canonical SMILES for (7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate is CC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2N(C)C1=O.
What is the InChIKey of (7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate?
The InChIKey is CHXMERIMJGXOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3.
What are the key properties of (7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate?
(7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate has a molecular weight of 387.23 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate is sourced from PubChem (CID 629081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).