(6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

C28H25F2N3O3 — CID 139032654

About (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

(6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide (PubChem CID 139032654) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide.

Molecular Properties

• Compound Name: (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
• PubChem CID: 139032654
• Molecular Formula: C28H25F2N3O3
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.19
• IUPAC Name: (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
• SMILES: O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C=Cc4ccccc4)cc3)[C@@H]2C1
• InChI: InChI=1S/C28H25F2N3O3/c29-21-12-13-22(30)23(14-21)31-28(36)32-15-24-27(25(17-34)33(24)26(35)16-32)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-14,24-25,27,34H,15-17H2,(H,31,36)/t24-,25-,27+/m0/s1
• InChIKey: URSPAAAIEYOBBQ-OHSXHVKISA-N
• XLogP: 4.34
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
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 (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?

The IUPAC name of (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide (CID 139032654) is (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide.

What is the SMILES notation for (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?

The canonical SMILES for (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide is O=C(Nc1cc(F)ccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C=Cc4ccccc4)cc3)[C@@H]2C1.

What is the InChIKey of (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?

The InChIKey is URSPAAAIEYOBBQ-OHSXHVKISA-N. The full InChI is InChI=1S/C28H25F2N3O3/c29-21-12-13-22(30)23(14-21)31-28(36)32-15-24-27(25(17-34)33(24)26(35)16-32)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-14,24-25,27,34H,15-17H2,(H,31,36)/t24-,25-,27+/m0/s1.

What are the key properties of (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?

(6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide is sourced from PubChem (CID 139032654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).