7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid

C29H38FN3O5 — CID 134500347

About 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid

7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid (PubChem CID 134500347) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid
• PubChem CID: 134500347
• Molecular Formula: C29H38FN3O5
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.28
• IUPAC Name: 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid
• SMILES: CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CC(C)(CCCCc2ccc3c(n2)N(C(=O)O)CCC3)C1
• InChI: InChI=1S/C29H38FN3O5/c1-4-38-26(34)17-24(21-11-13-25(37-3)23(30)16-21)32-18-29(2,19-32)14-6-5-9-22-12-10-20-8-7-15-33(28(35)36)27(20)31-22/h10-13,16,24H,4-9,14-15,17-19H2,1-3H3,(H,35,36)/t24-/m0/s1
• InChIKey: BWRUTXYMOIFOHA-DEOSSOPVSA-N
• XLogP: 5.39
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid?

The IUPAC name of 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid (CID 134500347) is 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid.

What is the SMILES notation for 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid?

The canonical SMILES for 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid is CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CC(C)(CCCCc2ccc3c(n2)N(C(=O)O)CCC3)C1.

What is the InChIKey of 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid?

The InChIKey is BWRUTXYMOIFOHA-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H38FN3O5/c1-4-38-26(34)17-24(21-11-13-25(37-3)23(30)16-21)32-18-29(2,19-32)14-6-5-9-22-12-10-20-8-7-15-33(28(35)36)27(20)31-22/h10-13,16,24H,4-9,14-15,17-19H2,1-3H3,(H,35,36)/t24-/m0/s1.

What are the key properties of 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid?

7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid has a molecular weight of 527.64 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[1-[(1S)-3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-3-oxopropyl]-3-methylazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 134500347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).