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

C26H23F2N3O3 — CID 71759426

IUPAC(6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
SMILESO=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1
InChIInChI=1S/C26H23F2N3O3/c27-19-11-9-17(10-12-19)16-5-7-18(8-6-16)25-22-13-30(14-24(33)31(22)23(25)15-32)26(34)29-21-4-2-1-3-20(21)28/h1-12,22-23,25,32H,13-15H2,(H,29,34)/t22-,23+,25-/m0/s1
InChIKeyMXLCRZSSJBTBSI-ARNLJNQMSA-N
MW463.48 g/mol
LogP3.83
Rot. Bonds4

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

(6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide (PubChem CID 71759426) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is (6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide.

Molecular Properties

Compound Name(6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
PubChem CID71759426
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Name(6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
SMILESO=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1
InChIInChI=1S/C26H23F2N3O3/c27-19-11-9-17(10-12-19)16-5-7-18(8-6-16)25-22-13-30(14-24(33)31(22)23(25)15-32)26(34)29-21-4-2-1-3-20(21)28/h1-12,22-23,25,32H,13-15H2,(H,29,34)/t22-,23+,25-/m0/s1
InChIKeyMXLCRZSSJBTBSI-ARNLJNQMSA-N
XLogP3.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide with MolForge

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Related Compounds

(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
(6S,7S,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 71627341
(6S,7R,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 71759614
(6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 129012694
(8S,9S,10R)-N-(4-fluorophenyl)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669328
(8S,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668938
(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(2-phenylethenyl)phenyl]-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 139032424
(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 71729926
(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667820
(8S,9R,10S)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667334
(8R,9R,10S)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667327
(6S,7R,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71760804

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
The IUPAC name of (6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide (CID 71759426) is (6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide.
What is the SMILES notation for (6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
The canonical SMILES for (6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide is O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1.
What is the InChIKey of (6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
The InChIKey is MXLCRZSSJBTBSI-ARNLJNQMSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c27-19-11-9-17(10-12-19)16-5-7-18(8-6-16)25-22-13-30(14-24(33)31(22)23(25)15-32)26(34)29-21-4-2-1-3-20(21)28/h1-12,22-23,25,32H,13-15H2,(H,29,34)/t22-,23+,25-/m0/s1.
What are the key properties of (6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
(6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S)-N-(2-fluorophenyl)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide is sourced from PubChem (CID 71759426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).