4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one

C18H21FN2O2 — CID 11427075

IUPAC4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one
SMILESCC(C)C(=O)C1C(=O)NC2=NCCCC2C1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O2/c1-10(2)16(22)15-14(11-5-7-12(19)8-6-11)13-4-3-9-20-17(13)21-18(15)23/h5-8,10,13-15H,3-4,9H2,1-2H3,(H,20,21,23)
InChIKeyZKGBOWTZMBYYSE-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.69
Rot. Bonds3

About 4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one

4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one (PubChem CID 11427075) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one
PubChem CID11427075
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one
SMILESCC(C)C(=O)C1C(=O)NC2=NCCCC2C1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O2/c1-10(2)16(22)15-14(11-5-7-12(19)8-6-11)13-4-3-9-20-17(13)21-18(15)23/h5-8,10,13-15H,3-4,9H2,1-2H3,(H,20,21,23)
InChIKeyZKGBOWTZMBYYSE-UHFFFAOYSA-N
XLogP2.69
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5'-[(4-Fluorophenyl)methylene]bis[6-amino2-methylpyrimidin-4(3h)-one]
CID 145864462
5-(2,3-Difluorophenyl)-2-methylsulfanyl-4a,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 145917654
5-[(2,3-difluorophenyl)methyl]-4-methyl-2-propyl-4,5-dihydro-1H-pyrimidin-6-one
CID 59317958
1-[4-(4-Fluorophenyl)-2-propan-2-yl-1,4,4a,5,6,7-hexahydro-1,8-naphthyridin-3-yl]ethanone
CID 59788808
2-(1-acetylpiperidin-4-yl)-N-[3-(3,5-difluorophenyl)-4,5-dimethyl-2,3-dihydropyridin-6-yl]acetamide
CID 70889263
2-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136420562
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136930811
(5Z)-5-(1-aminoethylidene)-6-cyclopentylimino-4-(4-fluorophenyl)piperidin-2-one
CID 155746978
5-(4-fluorophenyl)-2-propyl-3-sulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 175367026
(5Z)-5-(1-aminoethylidene)-4-(4-fluorophenyl)-6-propyliminopiperidin-2-one
CID 177013636
6-amino-5-(3,5-difluoro-4-piperidin-4-ylphenyl)-4,5-dihydro-3H-pyridin-2-one
CID 178819038
N-[2-(5-methyl-4,6-dioxo-1H-pyrimidin-2-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 75434008

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one (CID 11427075) is 4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one is CC(C)C(=O)C1C(=O)NC2=NCCCC2C1c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one?
The InChIKey is ZKGBOWTZMBYYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-10(2)16(22)15-14(11-5-7-12(19)8-6-11)13-4-3-9-20-17(13)21-18(15)23/h5-8,10,13-15H,3-4,9H2,1-2H3,(H,20,21,23).
What are the key properties of 4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one?
4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one has a molecular weight of 316.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 11427075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).