(6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one

C28H26N2O3 — CID 71759877

About (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one

(6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one (PubChem CID 71759877) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one.

Molecular Properties

• Compound Name: (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
• PubChem CID: 71759877
• Molecular Formula: C28H26N2O3
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.19
• IUPAC Name: (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
• SMILES: O=C(c1ccccc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO
• InChI: InChI=1S/C28H26N2O3/c31-19-25-27(22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20)24-17-29(18-26(32)30(24)25)28(33)23-9-5-2-6-10-23/h1-16,24-25,27,31H,17-19H2/b12-11+/t24-,25+,27+/m1/s1
• InChIKey: KPVCTMHNKVZWQT-UGLZQFLWSA-N
• XLogP: 3.67
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one?

The IUPAC name of (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one (CID 71759877) is (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one.

What is the SMILES notation for (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one?

The canonical SMILES for (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one is O=C(c1ccccc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO.

What is the InChIKey of (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one?

The InChIKey is KPVCTMHNKVZWQT-UGLZQFLWSA-N. The full InChI is InChI=1S/C28H26N2O3/c31-19-25-27(22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20)24-17-29(18-26(32)30(24)25)28(33)23-9-5-2-6-10-23/h1-16,24-25,27,31H,17-19H2/b12-11+/t24-,25+,27+/m1/s1.

What are the key properties of (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one?

(6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one has a molecular weight of 438.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 71759877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).