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

C23H22ClFN2O5 — CID 58334626

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 58334626) has the molecular formula C23H22ClFN2O5 and a molecular weight of 460.89 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 58334626
• Molecular Formula: C23H22ClFN2O5
• Molecular Weight: 460.89 g/mol
• Exact Mass: 460.12
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: COc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C23H22ClFN2O5/c1-32-22-13(9-12-5-4-6-16(24)19(12)25)10-14-20(29)15(23(30)31)11-27(21(14)26-22)17-7-2-3-8-18(17)28/h4-6,10-11,17-18,28H,2-3,7-9H2,1H3,(H,30,31)/t17-,18-/m0/s1
• InChIKey: AUHGIJTVDAAGDS-ROUUACIJSA-N
• XLogP: 3.96
• TPSA: 101.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.89
LogP ≤ 5	3.96
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-[(1S,2S)-2-hydroxycyclohexyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 58334626) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is COc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H]1CCCC[C@@H]1O.

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

The InChIKey is AUHGIJTVDAAGDS-ROUUACIJSA-N. The full InChI is InChI=1S/C23H22ClFN2O5/c1-32-22-13(9-12-5-4-6-16(24)19(12)25)10-14-20(29)15(23(30)31)11-27(21(14)26-22)17-7-2-3-8-18(17)28/h4-6,10-11,17-18,28H,2-3,7-9H2,1H3,(H,30,31)/t17-,18-/m0/s1.

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 460.89 g/mol, XLogP of 3.96, 5 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-[(1S,2S)-2-hydroxycyclohexyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58334626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).