methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate

C31H35FN2O3 — CID 154643167

About methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate

methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate (PubChem CID 154643167) has the molecular formula C31H35FN2O3 and a molecular weight of 502.63 g/mol. Its IUPAC name is methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate.

Molecular Properties

• Compound Name: methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate
• PubChem CID: 154643167
• Molecular Formula: C31H35FN2O3
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.26
• IUPAC Name: methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate
• SMILES: COC(=O)C[C@H](/C=C/CCCCc1ccc2c(n1)NCCC2)c1ccc(OCc2ccccc2)c(F)c1
• InChI: InChI=1S/C31H35FN2O3/c1-36-30(35)21-25(26-16-18-29(28(32)20-26)37-22-23-10-5-4-6-11-23)12-7-2-3-8-14-27-17-15-24-13-9-19-33-31(24)34-27/h4-7,10-12,15-18,20,25H,2-3,8-9,13-14,19,21-22H2,1H3,(H,33,34)/b12-7+/t25-/m0/s1
• InChIKey: FQERQVPQBZIUFV-FRHHVXPKSA-N
• XLogP: 6.77
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate?

The IUPAC name of methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate (CID 154643167) is methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate.

What is the SMILES notation for methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate?

The canonical SMILES for methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate is COC(=O)C[C@H](/C=C/CCCCc1ccc2c(n1)NCCC2)c1ccc(OCc2ccccc2)c(F)c1.

What is the InChIKey of methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate?

The InChIKey is FQERQVPQBZIUFV-FRHHVXPKSA-N. The full InChI is InChI=1S/C31H35FN2O3/c1-36-30(35)21-25(26-16-18-29(28(32)20-26)37-22-23-10-5-4-6-11-23)12-7-2-3-8-14-27-17-15-24-13-9-19-33-31(24)34-27/h4-7,10-12,15-18,20,25H,2-3,8-9,13-14,19,21-22H2,1H3,(H,33,34)/b12-7+/t25-/m0/s1.

What are the key properties of methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate?

methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate has a molecular weight of 502.63 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate is sourced from PubChem (CID 154643167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).