methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

C28H39FN4O4 — CID 170983210

About methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (PubChem CID 170983210) has the molecular formula C28H39FN4O4 and a molecular weight of 514.64 g/mol. Its IUPAC name is methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
• PubChem CID: 170983210
• Molecular Formula: C28H39FN4O4
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.30
• IUPAC Name: methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
• SMILES: COC(=O)CCCN(CCCF)[C@@H](CCCc1ccc2c(n1)NCCC2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H39FN4O4/c1-36-26(34)14-7-19-33(20-8-17-29)25(32-28(35)37-21-22-9-3-2-4-10-22)13-5-12-24-16-15-23-11-6-18-30-27(23)31-24/h2-4,9-10,15-16,25H,5-8,11-14,17-21H2,1H3,(H,30,31)(H,32,35)/t25-/m0/s1
• InChIKey: LQRFDXYMDDFGEF-VWLOTQADSA-N
• XLogP: 4.63
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The IUPAC name of methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (CID 170983210) is methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

What is the SMILES notation for methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The canonical SMILES for methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is COC(=O)CCCN(CCCF)[C@@H](CCCc1ccc2c(n1)NCCC2)NC(=O)OCc1ccccc1.

What is the InChIKey of methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The InChIKey is LQRFDXYMDDFGEF-VWLOTQADSA-N. The full InChI is InChI=1S/C28H39FN4O4/c1-36-26(34)14-7-19-33(20-8-17-29)25(32-28(35)37-21-22-9-3-2-4-10-22)13-5-12-24-16-15-23-11-6-18-30-27(23)31-24/h2-4,9-10,15-16,25H,5-8,11-14,17-21H2,1H3,(H,30,31)(H,32,35)/t25-/m0/s1.

What are the key properties of methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate has a molecular weight of 514.64 g/mol, XLogP of 4.63, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is sourced from PubChem (CID 170983210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).