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

C18H25FN2O2 — CID 135120025

IUPAC[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CC[C@@]2(CO)CCCN(C)[C@@H]2C1
InChIInChI=1S/C18H25FN2O2/c1-13-4-5-14(19)10-15(13)17(23)21-9-7-18(12-22)6-3-8-20(2)16(18)11-21/h4-5,10,16,22H,3,6-9,11-12H2,1-2H3/t16-,18-/m1/s1
InChIKeyLESJFCFOBHYUMZ-SJLPKXTDSA-N
MW320.41 g/mol
LogP2.05
Rot. Bonds2

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

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone (PubChem CID 135120025) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone
PubChem CID135120025
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CC[C@@]2(CO)CCCN(C)[C@@H]2C1
InChIInChI=1S/C18H25FN2O2/c1-13-4-5-14(19)10-15(13)17(23)21-9-7-18(12-22)6-3-8-20(2)16(18)11-21/h4-5,10,16,22H,3,6-9,11-12H2,1-2H3/t16-,18-/m1/s1
InChIKeyLESJFCFOBHYUMZ-SJLPKXTDSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(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
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,4,5-trimethylphenyl)methanone
CID 135091900
[(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
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(4-methylphenyl)methanone
CID 135099408
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)-7-(5-fluoro-2-methylphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135095158
[(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-[(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
3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]-5-fluorobenzonitrile
CID 135118466
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
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 135098550
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 135095838

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone (CID 135120025) is [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone is Cc1ccc(F)cc1C(=O)N1CC[C@@]2(CO)CCCN(C)[C@@H]2C1.
What is the InChIKey of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is LESJFCFOBHYUMZ-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-13-4-5-14(19)10-15(13)17(23)21-9-7-18(12-22)6-3-8-20(2)16(18)11-21/h4-5,10,16,22H,3,6-9,11-12H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone?
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 320.41 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 135120025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).