3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid

C24H28FN3O4 — CID 134500281

About 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid

3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid (PubChem CID 134500281) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid
• PubChem CID: 134500281
• Molecular Formula: C24H28FN3O4
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.21
• IUPAC Name: 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid
• SMILES: COc1ccc(C(CC(=O)O)N2C[C@@H](CCCc3ccc4c(n3)NCCC4)C2=O)cc1F
• InChI: InChI=1S/C24H28FN3O4/c1-32-21-10-8-16(12-19(21)25)20(13-22(29)30)28-14-17(24(28)31)4-2-6-18-9-7-15-5-3-11-26-23(15)27-18/h7-10,12,17,20H,2-6,11,13-14H2,1H3,(H,26,27)(H,29,30)/t17-,20?/m1/s1
• InChIKey: HGDFWDKCUDWLCP-DIAVIDTQSA-N
• XLogP: 3.58
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid?

The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid (CID 134500281) is 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid.

What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid?

The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid is COc1ccc(C(CC(=O)O)N2C[C@@H](CCCc3ccc4c(n3)NCCC4)C2=O)cc1F.

What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid?

The InChIKey is HGDFWDKCUDWLCP-DIAVIDTQSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-32-21-10-8-16(12-19(21)25)20(13-22(29)30)28-14-17(24(28)31)4-2-6-18-9-7-15-5-3-11-26-23(15)27-18/h7-10,12,17,20H,2-6,11,13-14H2,1H3,(H,26,27)(H,29,30)/t17-,20?/m1/s1.

What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid?

3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid has a molecular weight of 441.50 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-4-methoxyphenyl)-3-[(3R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]propanoic acid is sourced from PubChem (CID 134500281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).