(4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C17H15BrN2O2 — CID 132539338

IUPAC(4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)N1c2ccccc2NC(=O)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C17H15BrN2O2/c1-11(21)20-15-8-3-2-7-14(15)19-17(22)10-16(20)12-5-4-6-13(18)9-12/h2-9,16H,10H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyPQMQCFLJDBAJOA-INIZCTEOSA-N
MW359.22 g/mol
LogP3.89
Rot. Bonds1

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

(4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 132539338) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is (4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID132539338
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name(4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)N1c2ccccc2NC(=O)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C17H15BrN2O2/c1-11(21)20-15-8-3-2-7-14(15)19-17(22)10-16(20)12-5-4-6-13(18)9-12/h2-9,16H,10H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyPQMQCFLJDBAJOA-INIZCTEOSA-N
XLogP3.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 132539338) is (4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(=O)N1c2ccccc2NC(=O)C[C@H]1c1cccc(Br)c1.
What is the InChIKey of (4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is PQMQCFLJDBAJOA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-11(21)20-15-8-3-2-7-14(15)19-17(22)10-16(20)12-5-4-6-13(18)9-12/h2-9,16H,10H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 359.22 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-4-(3-bromophenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 132539338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).