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

C18H15BrN2O3 — CID 1390205

IUPAC[(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)O[C@@H]1N=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/t17-/m0/s1
InChIKeyCHXMERIMJGXOAR-KRWDZBQOSA-N
MW387.23 g/mol
LogP3.15
Rot. Bonds2

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

[(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate (PubChem CID 1390205) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is [(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
PubChem CID1390205
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name[(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)O[C@@H]1N=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/t17-/m0/s1
InChIKeyCHXMERIMJGXOAR-KRWDZBQOSA-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 [(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 1390206
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 14643241
4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid
CID 10597511
1-(4-bromo-2-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 97303536
3-amino-1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 142254857
[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
CID 950560
1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570848
1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176532
ethyl (2E)-2-[(3S)-7-bromo-1-ethyl-3-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene]propanoate
CID 70927898
ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 59617516
[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
CID 630731

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate?
The IUPAC name of [(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate (CID 1390205) is [(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate.
What is the SMILES notation for [(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate?
The canonical SMILES for [(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate is CC(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2N(C)C1=O.
What is the InChIKey of [(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate?
The InChIKey is CHXMERIMJGXOAR-KRWDZBQOSA-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/t17-/m0/s1.
What are the key properties of [(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate?
[(3S)-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 [(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate is sourced from PubChem (CID 1390205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).