1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone

C18H25FN2O3 — CID 135092043

IUPAC1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone
SMILESCN1CCC[C@]2(CO)CCN(C(=O)COc3cccc(F)c3)C[C@@H]12
InChIInChI=1S/C18H25FN2O3/c1-20-8-3-6-18(13-22)7-9-21(11-16(18)20)17(23)12-24-15-5-2-4-14(19)10-15/h2,4-5,10,16,22H,3,6-9,11-13H2,1H3/t16-,18-/m1/s1
InChIKeyMWDCZTAPEOMQCG-SJLPKXTDSA-N
MW336.41 g/mol
LogP1.51
Rot. Bonds4

About 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone (PubChem CID 135092043) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone
PubChem CID135092043
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone
SMILESCN1CCC[C@]2(CO)CCN(C(=O)COc3cccc(F)c3)C[C@@H]12
InChIInChI=1S/C18H25FN2O3/c1-20-8-3-6-18(13-22)7-9-21(11-16(18)20)17(23)12-24-15-5-2-4-14(19)10-15/h2,4-5,10,16,22H,3,6-9,11-13H2,1H3/t16-,18-/m1/s1
InChIKeyMWDCZTAPEOMQCG-SJLPKXTDSA-N
XLogP1.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone with MolForge

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Related Compounds

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 135117870
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 135107961
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone
CID 95723952
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3,4-dimethylphenyl)ethanone
CID 135088613
1-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-oxoethyl]pyrimidin-2-one
CID 135105437
1-[3-[(3-fluorophenoxy)methyl]-3-hydroxypyrrolidin-1-yl]-2-phenoxyethanone
CID 132770532
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
CID 135112798
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-3-methylphenyl)methanone
CID 135104401
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone
CID 125009382
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 135120241
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 120817079
1-(4-benzoylpiperazin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 8501561

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone?
The IUPAC name of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone (CID 135092043) is 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone is CN1CCC[C@]2(CO)CCN(C(=O)COc3cccc(F)c3)C[C@@H]12.
What is the InChIKey of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone?
The InChIKey is MWDCZTAPEOMQCG-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-20-8-3-6-18(13-22)7-9-21(11-16(18)20)17(23)12-24-15-5-2-4-14(19)10-15/h2,4-5,10,16,22H,3,6-9,11-13H2,1H3/t16-,18-/m1/s1.
What are the key properties of 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone?
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone has a molecular weight of 336.41 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(3-fluorophenoxy)ethanone is sourced from PubChem (CID 135092043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).