3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid

C23H28FN5O3 — CID 174012808

About 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid

3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid (PubChem CID 174012808) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid
• PubChem CID: 174012808
• Molecular Formula: C23H28FN5O3
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.22
• IUPAC Name: 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid
• SMILES: COc1ncc(C(CC(=O)O)/N=C(\C=CN)CCCc2ccc3c(n2)NCCC3)cc1F
• InChI: InChI=1S/C23H28FN5O3/c1-32-23-19(24)12-16(14-27-23)20(13-21(30)31)28-18(9-10-25)6-2-5-17-8-7-15-4-3-11-26-22(15)29-17/h7-10,12,14,20H,2-6,11,13,25H2,1H3,(H,26,29)(H,30,31)/b10-9?,28-18-
• InChIKey: KODZRQLVGCIZCZ-JHAPBDCOSA-N
• XLogP: 3.43
• TPSA: 122.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid?

The IUPAC name of 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid (CID 174012808) is 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid.

What is the SMILES notation for 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid?

The canonical SMILES for 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid is COc1ncc(C(CC(=O)O)/N=C(\C=CN)CCCc2ccc3c(n2)NCCC3)cc1F.

What is the InChIKey of 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid?

The InChIKey is KODZRQLVGCIZCZ-JHAPBDCOSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-32-23-19(24)12-16(14-27-23)20(13-21(30)31)28-18(9-10-25)6-2-5-17-8-7-15-4-3-11-26-22(15)29-17/h7-10,12,14,20H,2-6,11,13,25H2,1H3,(H,26,29)(H,30,31)/b10-9?,28-18-.

What are the key properties of 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid?

3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid has a molecular weight of 441.51 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-en-3-ylidene]amino]-3-(5-fluoro-6-methoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 174012808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).