(6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one

C25H25FN2O3 — CID 71759720

IUPAC(6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCCCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1
InChIInChI=1S/C25H25FN2O3/c1-2-3-4-6-17-9-11-18(12-10-17)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)19-7-5-8-20(26)13-19/h5,7-13,21-22,24,29H,2-3,14-16H2,1H3/t21-,22-,24-/m0/s1
InChIKeyAVHMIGABOPQXAA-FIXSFTCYSA-N
MW420.48 g/mol
LogP2.79
Rot. Bonds4

About (6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one

(6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one (PubChem CID 71759720) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is (6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
PubChem CID71759720
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name(6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCCCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1
InChIInChI=1S/C25H25FN2O3/c1-2-3-4-6-17-9-11-18(12-10-17)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)19-7-5-8-20(26)13-19/h5,7-13,21-22,24,29H,2-3,14-16H2,1H3/t21-,22-,24-/m0/s1
InChIKeyAVHMIGABOPQXAA-FIXSFTCYSA-N
XLogP2.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6R,7R,8S)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-naphthalen-2-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 129012694
(3-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668662
(3-fluorophenyl)-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54667449
(6S,7S,8R)-4-benzoyl-8-(hydroxymethyl)-7-[4-[(E)-2-phenylethenyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71759877
(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
(3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666556
(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71729917
1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668398
(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 71760030
(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
(3-fluorophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662297
(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668908

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The IUPAC name of (6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one (CID 71759720) is (6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The canonical SMILES for (6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one is CCCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccc(F)c4)C[C@@H]23)cc1.
What is the InChIKey of (6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The InChIKey is AVHMIGABOPQXAA-FIXSFTCYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-2-3-4-6-17-9-11-18(12-10-17)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)19-7-5-8-20(26)13-19/h5,7-13,21-22,24,29H,2-3,14-16H2,1H3/t21-,22-,24-/m0/s1.
What are the key properties of (6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
(6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one has a molecular weight of 420.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8R)-4-(3-fluorobenzoyl)-8-(hydroxymethyl)-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 71759720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).