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

C17H23FN2O2 — CID 72902603

IUPAC1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone
SMILESCc1ccc(F)cc1CC(=O)N1CC[C@@]2(O)CCNC[C@H]2C1
InChIInChI=1S/C17H23FN2O2/c1-12-2-3-15(18)8-13(12)9-16(21)20-7-5-17(22)4-6-19-10-14(17)11-20/h2-3,8,14,19,22H,4-7,9-11H2,1H3/t14-,17-/m0/s1
InChIKeySTZICSAEZRKUAJ-YOEHRIQHSA-N
MW306.38 g/mol
LogP1.25
Rot. Bonds2

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

1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone (PubChem CID 72902603) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone
PubChem CID72902603
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone
SMILESCc1ccc(F)cc1CC(=O)N1CC[C@@]2(O)CCNC[C@H]2C1
InChIInChI=1S/C17H23FN2O2/c1-12-2-3-15(18)8-13(12)9-16(21)20-7-5-17(22)4-6-19-10-14(17)11-20/h2-3,8,14,19,22H,4-7,9-11H2,1H3/t14-,17-/m0/s1
InChIKeySTZICSAEZRKUAJ-YOEHRIQHSA-N
XLogP1.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone (CID 72902603) is 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone is Cc1ccc(F)cc1CC(=O)N1CC[C@@]2(O)CCNC[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
The InChIKey is STZICSAEZRKUAJ-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-12-2-3-15(18)8-13(12)9-16(21)20-7-5-17(22)4-6-19-10-14(17)11-20/h2-3,8,14,19,22H,4-7,9-11H2,1H3/t14-,17-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone has a molecular weight of 306.38 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-2-(5-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 72902603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).