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

C19H27FN2O3 — CID 56902771

IUPAC(4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(F)c(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)c1
InChIInChI=1S/C19H27FN2O3/c1-25-16-4-5-17(20)15(11-16)13-21-9-7-18-14(12-21)3-6-19(24)22(18)8-2-10-23/h4-5,11,14,18,23H,2-3,6-10,12-13H2,1H3/t14-,18+/m0/s1
InChIKeyRKPQVYBDXKJIIE-KBXCAEBGSA-N
MW350.43 g/mol
LogP2.03
Rot. Bonds6

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

(4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56902771) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is (4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56902771
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name(4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOc1ccc(F)c(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)c1
InChIInChI=1S/C19H27FN2O3/c1-25-16-4-5-17(20)15(11-16)13-21-9-7-18-14(12-21)3-6-19(24)22(18)8-2-10-23/h4-5,11,14,18,23H,2-3,6-10,12-13H2,1H3/t14-,18+/m0/s1
InChIKeyRKPQVYBDXKJIIE-KBXCAEBGSA-N
XLogP2.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26400837
(4aS,8aR)-6-[(2-fluoro-4-methoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70773022
(4aS,8aR)-6-[(5-fluoro-2-methoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56905158
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
(5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110123078
3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol
CID 72871275
1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
CID 56914097
(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70709080
(4aR,8aS)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42398950
(4aR,8aS)-1-(2-methoxyethyl)-6-[(2-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275442
(4aS,8aR)-6-[(2,4-dimethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133130200
(4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902353

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56902771) is (4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COc1ccc(F)c(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)c1.
What is the InChIKey of (4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is RKPQVYBDXKJIIE-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H27FN2O3/c1-25-16-4-5-17(20)15(11-16)13-21-9-7-18-14(12-21)3-6-19(24)22(18)8-2-10-23/h4-5,11,14,18,23H,2-3,6-10,12-13H2,1H3/t14-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 350.43 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56902771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).