methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate

C32H37F2N3O3 — CID 11519620

About methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate (PubChem CID 11519620) has the molecular formula C32H37F2N3O3 and a molecular weight of 549.66 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate
• PubChem CID: 11519620
• Molecular Formula: C32H37F2N3O3
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.28
• IUPAC Name: methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate
• SMILES: COC(=O)c1c(F)cccc1-c1ccc([C@H](C)NC(=O)CCCCCCCc2ccc3c(n2)NCCC3)c(F)c1
• InChI: InChI=1S/C32H37F2N3O3/c1-21(25-18-16-23(20-28(25)34)26-12-8-13-27(33)30(26)32(39)40-2)36-29(38)14-7-5-3-4-6-11-24-17-15-22-10-9-19-35-31(22)37-24/h8,12-13,15-18,20-21H,3-7,9-11,14,19H2,1-2H3,(H,35,37)(H,36,38)/t21-/m0/s1
• InChIKey: HDNAURXNVAZQEU-NRFANRHFSA-N
• XLogP: 6.93
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate?

The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate (CID 11519620) is methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate.

What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate?

The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc([C@H](C)NC(=O)CCCCCCCc2ccc3c(n2)NCCC3)c(F)c1.

What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate?

The InChIKey is HDNAURXNVAZQEU-NRFANRHFSA-N. The full InChI is InChI=1S/C32H37F2N3O3/c1-21(25-18-16-23(20-28(25)34)26-12-8-13-27(33)30(26)32(39)40-2)36-29(38)14-7-5-3-4-6-11-24-17-15-22-10-9-19-35-31(22)37-24/h8,12-13,15-18,20-21H,3-7,9-11,14,19H2,1-2H3,(H,35,37)(H,36,38)/t21-/m0/s1.

What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate?

methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate has a molecular weight of 549.66 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate is sourced from PubChem (CID 11519620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).