6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid

C22H22ClFN2O5 — CID 53325599

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 53325599) has the molecular formula C22H22ClFN2O5 and a molecular weight of 448.88 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 53325599
• Molecular Formula: C22H22ClFN2O5
• Molecular Weight: 448.88 g/mol
• Exact Mass: 448.12
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)nc21
• InChI: InChI=1S/C22H22ClFN2O5/c1-3-5-14(11-27)26-10-16(22(29)30)19(28)15-9-13(21(31-2)25-20(15)26)8-12-6-4-7-17(23)18(12)24/h4,6-7,9-10,14,27H,3,5,8,11H2,1-2H3,(H,29,30)/t14-/m0/s1
• InChIKey: WHXJTXTXLGGELV-AWEZNQCLSA-N
• XLogP: 3.82
• TPSA: 101.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.88
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 53325599) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)nc21.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is WHXJTXTXLGGELV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22ClFN2O5/c1-3-5-14(11-27)26-10-16(22(29)30)19(28)15-9-13(21(31-2)25-20(15)26)8-12-6-4-7-17(23)18(12)24/h4,6-7,9-10,14,27H,3,5,8,11H2,1-2H3,(H,29,30)/t14-/m0/s1.

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 448.88 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 53325599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).