(6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one

C15H17BrN2O3 — CID 71729925

IUPAC(6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C15H17BrN2O3/c1-9(20)17-6-12-15(10-2-4-11(16)5-3-10)13(8-19)18(12)14(21)7-17/h2-5,12-13,15,19H,6-8H2,1H3/t12-,13-,15-/m0/s1
InChIKeyOWAQSFCXNIOQOH-YDHLFZDLSA-N
MW353.22 g/mol
LogP0.97
Rot. Bonds2

About (6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one

(6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one (PubChem CID 71729925) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is (6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
PubChem CID71729925
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name(6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C15H17BrN2O3/c1-9(20)17-6-12-15(10-2-4-11(16)5-3-10)13(8-19)18(12)14(21)7-17/h2-5,12-13,15,19H,6-8H2,1H3/t12-,13-,15-/m0/s1
InChIKeyOWAQSFCXNIOQOH-YDHLFZDLSA-N
XLogP0.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one 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 (6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The IUPAC name of (6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one (CID 71729925) is (6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The canonical SMILES for (6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one is CC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1.
What is the InChIKey of (6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The InChIKey is OWAQSFCXNIOQOH-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-9(20)17-6-12-15(10-2-4-11(16)5-3-10)13(8-19)18(12)14(21)7-17/h2-5,12-13,15,19H,6-8H2,1H3/t12-,13-,15-/m0/s1.
What are the key properties of (6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
(6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one has a molecular weight of 353.22 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8R)-4-acetyl-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 71729925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).