(6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one

C23H25FN2O2 — CID 139032630

IUPAC(6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCC=Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(Cc4ccc(F)cc4)C[C@@H]23)cc1
InChIInChI=1S/C23H25FN2O2/c1-2-3-16-4-8-18(9-5-16)23-20-13-25(12-17-6-10-19(24)11-7-17)14-22(28)26(20)21(23)15-27/h2-11,20-21,23,27H,12-15H2,1H3/t20-,21-,23-/m0/s1
InChIKeyHFXWOQOWUWFQKI-FUDKSRODSA-N
MW380.46 g/mol
LogP3.03
Rot. Bonds5

About (6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one

(6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one (PubChem CID 139032630) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is (6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
PubChem CID139032630
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name(6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCC=Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(Cc4ccc(F)cc4)C[C@@H]23)cc1
InChIInChI=1S/C23H25FN2O2/c1-2-3-16-4-8-18(9-5-16)23-20-13-25(12-17-6-10-19(24)11-7-17)14-22(28)26(20)21(23)15-27/h2-11,20-21,23,27H,12-15H2,1H3/t20-,21-,23-/m0/s1
InChIKeyHFXWOQOWUWFQKI-FUDKSRODSA-N
XLogP3.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-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

Related Compounds

[(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667253
(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,7R,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71760804
(6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71759877
(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
(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71729917
(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
(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
[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667369
(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
(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile
CID 139032039
(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

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The IUPAC name of (6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one (CID 139032630) is (6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The canonical SMILES for (6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one is CC=Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(Cc4ccc(F)cc4)C[C@@H]23)cc1.
What is the InChIKey of (6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The InChIKey is HFXWOQOWUWFQKI-FUDKSRODSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-2-3-16-4-8-18(9-5-16)23-20-13-25(12-17-6-10-19(24)11-7-17)14-22(28)26(20)21(23)15-27/h2-11,20-21,23,27H,12-15H2,1H3/t20-,21-,23-/m0/s1.
What are the key properties of (6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
(6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one has a molecular weight of 380.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 139032630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).