6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid

C22H22ClFN2O5 — CID 53318153

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid (PubChem CID 53318153) 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-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 53318153
• Molecular Formula: C22H22ClFN2O5
• Molecular Weight: 448.88 g/mol
• Exact Mass: 448.12
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid
• SMILES: CC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(=O)[nH]c21
• InChI: InChI=1S/C22H22ClFN2O5/c1-22(2,3)16(10-27)26-9-14(21(30)31)18(28)13-8-12(20(29)25-19(13)26)7-11-5-4-6-15(23)17(11)24/h4-6,8-9,16,27H,7,10H2,1-3H3,(H,25,29)(H,30,31)/t16-/m1/s1
• InChIKey: BQWBCFPRPQVLIK-MRXNPFEDSA-N
• XLogP: 3.35
• TPSA: 112.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.88
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid (CID 53318153) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid is CC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(=O)[nH]c21.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is BQWBCFPRPQVLIK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22ClFN2O5/c1-22(2,3)16(10-27)26-9-14(21(30)31)18(28)13-8-12(20(29)25-19(13)26)7-11-5-4-6-15(23)17(11)24/h4-6,8-9,16,27H,7,10H2,1-3H3,(H,25,29)(H,30,31)/t16-/m1/s1.

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 448.88 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 53318153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).