(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

C25H25F2N3O3 — CID 71759614

IUPAC(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
SMILESCCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cc(F)ccc4F)C[C@H]23)cc1
InChIInChI=1S/C25H25F2N3O3/c1-2-3-4-5-16-6-8-17(9-7-16)24-21-13-29(14-23(32)30(21)22(24)15-31)25(33)28-20-12-18(26)10-11-19(20)27/h6-12,21-22,24,31H,2-3,13-15H2,1H3,(H,28,33)/t21-,22-,24-/m1/s1
InChIKeyZTXFLTMBXPPPQB-CQOQZXRMSA-N
MW453.49 g/mol
LogP3.32
Rot. Bonds4

About (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

(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 (PubChem CID 71759614) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71759614
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Name(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
SMILESCCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cc(F)ccc4F)C[C@H]23)cc1
InChIInChI=1S/C25H25F2N3O3/c1-2-3-4-5-16-6-8-17(9-7-16)24-21-13-29(14-23(32)30(21)22(24)15-31)25(33)28-20-12-18(26)10-11-19(20)27/h6-12,21-22,24,31H,2-3,13-15H2,1H3,(H,28,33)/t21-,22-,24-/m1/s1
InChIKeyZTXFLTMBXPPPQB-CQOQZXRMSA-N
XLogP3.32
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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
(6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71759720
(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
(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
(8R,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667315
(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71759044
(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
CID 71729926
(8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667699
(8S,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668938
(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
(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-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667667

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cc(F)ccc4F)C[C@H]23)cc1.
What is the InChIKey of (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?
The InChIKey is ZTXFLTMBXPPPQB-CQOQZXRMSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-2-3-4-5-16-6-8-17(9-7-16)24-21-13-29(14-23(32)30(21)22(24)15-31)25(33)28-20-12-18(26)10-11-19(20)27/h6-12,21-22,24,31H,2-3,13-15H2,1H3,(H,28,33)/t21-,22-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71759614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).