3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C15H12FNO3 — CID 104781081

IUPAC3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1c1ccc(F)c(C#CCCO)c1
InChIInChI=1S/C15H12FNO3/c16-13-5-4-10(7-9(13)3-1-2-6-18)17-14(19)11-8-12(11)15(17)20/h4-5,7,11-12,18H,2,6,8H2
InChIKeyFKCKWFFBPVLXQR-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.07
Rot. Bonds2

About 3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 104781081) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is 3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID104781081
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1c1ccc(F)c(C#CCCO)c1
InChIInChI=1S/C15H12FNO3/c16-13-5-4-10(7-9(13)3-1-2-6-18)17-14(19)11-8-12(11)15(17)20/h4-5,7,11-12,18H,2,6,8H2
InChIKeyFKCKWFFBPVLXQR-UHFFFAOYSA-N
XLogP1.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Related Compounds

1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione
CID 104781092
4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
CID 79742605
3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781101
3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 102821873
5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide
CID 62317367
3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60814839
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione
CID 54922840
4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione
CID 107409855
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione
CID 60813007
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 104780641
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 103500812
2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]isoindole-1,3-dione
CID 130744613

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 104781081) is 3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1c1ccc(F)c(C#CCCO)c1.
What is the InChIKey of 3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is FKCKWFFBPVLXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3/c16-13-5-4-10(7-9(13)3-1-2-6-18)17-14(19)11-8-12(11)15(17)20/h4-5,7,11-12,18H,2,6,8H2.
What are the key properties of 3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 273.26 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 104781081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).