1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone

C17H23FN2O — CID 81200280

IUPAC1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1N1CCC2C(CCCN2C)C1
InChIInChI=1S/C17H23FN2O/c1-12(21)15-10-14(18)5-6-17(15)20-9-7-16-13(11-20)4-3-8-19(16)2/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3
InChIKeyHOSSMNNMNMUSKL-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.95
Rot. Bonds2

About 1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone

1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone (PubChem CID 81200280) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone
PubChem CID81200280
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1N1CCC2C(CCCN2C)C1
InChIInChI=1S/C17H23FN2O/c1-12(21)15-10-14(18)5-6-17(15)20-9-7-16-13(11-20)4-3-8-19(16)2/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3
InChIKeyHOSSMNNMNMUSKL-UHFFFAOYSA-N
XLogP2.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone (CID 81200280) is 1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone is CC(=O)c1cc(F)ccc1N1CCC2C(CCCN2C)C1.
What is the InChIKey of 1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone?
The InChIKey is HOSSMNNMNMUSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-12(21)15-10-14(18)5-6-17(15)20-9-7-16-13(11-20)4-3-8-19(16)2/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone?
1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone has a molecular weight of 290.38 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone is sourced from PubChem (CID 81200280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).