1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one

C17H13BrN2O2 — CID 12570848

IUPAC1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C17H13BrN2O2/c1-11(21)20-15-8-7-13(18)9-14(15)17(19-10-16(20)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyAAWAVSZAKMQZLO-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.18
Rot. Bonds1

About 1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one

1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 12570848) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is 1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID12570848
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C17H13BrN2O2/c1-11(21)20-15-8-7-13(18)9-14(15)17(19-10-16(20)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyAAWAVSZAKMQZLO-UHFFFAOYSA-N
XLogP3.18
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570850
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 6088927
2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide
CID 137261880
2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide
CID 136835840
CID 59535568
CID 59535568
[(3R)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 1390206
[(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 1390205
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58388830
7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 16640294

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 12570848) is 1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one is CC(=O)N1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is AAWAVSZAKMQZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c1-11(21)20-15-8-7-13(18)9-14(15)17(19-10-16(20)22)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one?
1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 357.21 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 12570848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).