methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

C24H31FN2O3 — CID 154643164

IUPACmethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
SMILESCOC(=O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1ccc(O)c(F)c1
InChIInChI=1S/C24H31FN2O3/c1-30-23(29)16-18(19-11-13-22(28)21(25)15-19)7-4-2-3-5-9-20-12-10-17-8-6-14-26-24(17)27-20/h10-13,15,18,28H,2-9,14,16H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyHQDYDONTFQUPHV-SFHVURJKSA-N
MW414.52 g/mol
LogP5.12
Rot. Bonds10

About methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (PubChem CID 154643164) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
PubChem CID154643164
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Namemethyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
SMILESCOC(=O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1ccc(O)c(F)c1
InChIInChI=1S/C24H31FN2O3/c1-30-23(29)16-18(19-11-13-22(28)21(25)15-19)7-4-2-3-5-9-20-12-10-17-8-6-14-26-24(17)27-20/h10-13,15,18,28H,2-9,14,16H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyHQDYDONTFQUPHV-SFHVURJKSA-N
XLogP5.12
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
The IUPAC name of methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (CID 154643164) is methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.
What is the SMILES notation for methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
The canonical SMILES for methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is COC(=O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1ccc(O)c(F)c1.
What is the InChIKey of methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
The InChIKey is HQDYDONTFQUPHV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-30-23(29)16-18(19-11-13-22(28)21(25)15-19)7-4-2-3-5-9-20-12-10-17-8-6-14-26-24(17)27-20/h10-13,15,18,28H,2-9,14,16H2,1H3,(H,26,27)/t18-/m0/s1.
What are the key properties of methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?
methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate has a molecular weight of 414.52 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-fluoro-4-hydroxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is sourced from PubChem (CID 154643164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).