(5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C17H14BrClN2O2 — CID 124725052

IUPAC(5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H14BrClN2O2/c1-10(22)21-9-16(23)20-15-7-4-12(18)8-14(15)17(21)11-2-5-13(19)6-3-11/h2-8,17H,9H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyAWCUWPDDTNLVFQ-KRWDZBQOSA-N
MW393.67 g/mol
LogP3.99
Rot. Bonds1

About (5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 124725052) has the molecular formula C17H14BrClN2O2 and a molecular weight of 393.67 g/mol. Its IUPAC name is (5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID124725052
Molecular FormulaC17H14BrClN2O2
Molecular Weight393.67 g/mol
Exact Mass391.99
IUPAC Name(5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H14BrClN2O2/c1-10(22)21-9-16(23)20-15-7-4-12(18)8-14(15)17(21)11-2-5-13(19)6-3-11/h2-8,17H,9H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyAWCUWPDDTNLVFQ-KRWDZBQOSA-N
XLogP3.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 124725052) is (5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is AWCUWPDDTNLVFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14BrClN2O2/c1-10(22)21-9-16(23)20-15-7-4-12(18)8-14(15)17(21)11-2-5-13(19)6-3-11/h2-8,17H,9H2,1H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 393.67 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-acetyl-7-bromo-5-(4-chlorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 124725052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).