6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid

C26H28ClFN2O5 — CID 90742645

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 90742645) has the molecular formula C26H28ClFN2O5 and a molecular weight of 502.97 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 90742645
• Molecular Formula: C26H28ClFN2O5
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.17
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(N3CCC(O)C3)cc21
• InChI: InChI=1S/C26H28ClFN2O5/c1-14(2)23(13-31)30-12-19(26(34)35)25(33)18-9-16(8-15-4-3-5-20(27)24(15)28)21(10-22(18)30)29-7-6-17(32)11-29/h3-5,9-10,12,14,17,23,31-32H,6-8,11,13H2,1-2H3,(H,34,35)/t17?,23-/m1/s1
• InChIKey: COYKEFMHSDGMLB-IRCUZVAFSA-N
• XLogP: 3.84
• TPSA: 103.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 90742645) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid is CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(N3CCC(O)C3)cc21.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is COYKEFMHSDGMLB-IRCUZVAFSA-N. The full InChI is InChI=1S/C26H28ClFN2O5/c1-14(2)23(13-31)30-12-19(26(34)35)25(33)18-9-16(8-15-4-3-5-20(27)24(15)28)21(10-22(18)30)29-7-6-17(32)11-29/h3-5,9-10,12,14,17,23,31-32H,6-8,11,13H2,1-2H3,(H,34,35)/t17?,23-/m1/s1.

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 502.97 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 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-hydroxy-3-methylbutan-2-yl]-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 90742645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).