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

C18H27FN2O2 — CID 135119931

IUPAC[(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCOc1ccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)cc1F
InChIInChI=1S/C18H27FN2O2/c1-20-8-3-6-18(13-22)7-9-21(12-17(18)20)11-14-4-5-16(23-2)15(19)10-14/h4-5,10,17,22H,3,6-9,11-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyHOGCHCFNEVGCEN-QZTJIDSGSA-N
MW322.42 g/mol
LogP2.11
Rot. Bonds4

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

[(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135119931) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is [(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135119931
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name[(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCOc1ccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)cc1F
InChIInChI=1S/C18H27FN2O2/c1-20-8-3-6-18(13-22)7-9-21(12-17(18)20)11-14-4-5-16(23-2)15(19)10-14/h4-5,10,17,22H,3,6-9,11-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyHOGCHCFNEVGCEN-QZTJIDSGSA-N
XLogP2.11
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(4aS,8aS)-7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135088685
(4aS,8aS)-7-[(4-fluoro-3-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134699364
[(4aS,8aS)-7-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135115012
[(4aS,8aS)-1-methyl-7-[(4-phenylmethoxyphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135100909
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
[(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-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
[(4aS,8aS)-1-methyl-7-[(2,4,6-trimethylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135118157
[(4aS,8aS)-1-methyl-7-[(2-phenylmethoxyphenyl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135094338
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-phenylpiperidin-4-yl]methanol
CID 136544779
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135119931) is [(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is COc1ccc(CN2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)cc1F.
What is the InChIKey of [(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is HOGCHCFNEVGCEN-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-20-8-3-6-18(13-22)7-9-21(12-17(18)20)11-14-4-5-16(23-2)15(19)10-14/h4-5,10,17,22H,3,6-9,11-13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 322.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135119931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).