3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one

C14H18FNO2 — CID 123937696

IUPAC3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one
SMILESCC(=O)C1C(=O)N(C2C=CC(F)CC2)C=CC1C
InChIInChI=1S/C14H18FNO2/c1-9-7-8-16(14(18)13(9)10(2)17)12-5-3-11(15)4-6-12/h3,5,7-9,11-13H,4,6H2,1-2H3
InChIKeyHCJKMWLTVAFBHC-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.24
Rot. Bonds2

About 3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one

3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one (PubChem CID 123937696) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one
PubChem CID123937696
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one
SMILESCC(=O)C1C(=O)N(C2C=CC(F)CC2)C=CC1C
InChIInChI=1S/C14H18FNO2/c1-9-7-8-16(14(18)13(9)10(2)17)12-5-3-11(15)4-6-12/h3,5,7-9,11-13H,4,6H2,1-2H3
InChIKeyHCJKMWLTVAFBHC-UHFFFAOYSA-N
XLogP2.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one?
The IUPAC name of 3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one (CID 123937696) is 3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for 3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one?
The canonical SMILES for 3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one is CC(=O)C1C(=O)N(C2C=CC(F)CC2)C=CC1C.
What is the InChIKey of 3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one?
The InChIKey is HCJKMWLTVAFBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9-7-8-16(14(18)13(9)10(2)17)12-5-3-11(15)4-6-12/h3,5,7-9,11-13H,4,6H2,1-2H3.
What are the key properties of 3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one?
3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one has a molecular weight of 251.30 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-fluorocyclohex-2-en-1-yl)-4-methyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 123937696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).