7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C32H28Cl2F2N4O6 — CID 169435642

About 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 169435642) has the molecular formula C32H28Cl2F2N4O6 and a molecular weight of 673.50 g/mol. Its IUPAC name is 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 169435642
• Molecular Formula: C32H28Cl2F2N4O6
• Molecular Weight: 673.50 g/mol
• Exact Mass: 672.14
• IUPAC Name: 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2c(Cl)c(N[C@H]3CCCCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4Cl)C3)c(F)cc2c1=O
• InChI: InChI=1S/C32H28Cl2F2N4O6/c33-23-25(21(35)9-17-26(23)39(15-4-5-15)12-19(29(17)41)31(43)44)37-14-3-1-2-8-38(11-14)28-22(36)10-18-27(24(28)34)40(16-6-7-16)13-20(30(18)42)32(45)46/h9-10,12-16,37H,1-8,11H2,(H,43,44)(H,45,46)/t14-/m0/s1
• InChIKey: TVBZHLSYLUQFMN-AWEZNQCLSA-N
• XLogP: 6.44
• TPSA: 133.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.50
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 169435642) is 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(Cl)c(N[C@H]3CCCCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4Cl)C3)c(F)cc2c1=O.

What is the InChIKey of 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is TVBZHLSYLUQFMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C32H28Cl2F2N4O6/c33-23-25(21(35)9-17-26(23)39(15-4-5-15)12-19(29(17)41)31(43)44)37-14-3-1-2-8-38(11-14)28-22(36)10-18-27(24(28)34)40(16-6-7-16)13-20(30(18)42)32(45)46/h9-10,12-16,37H,1-8,11H2,(H,43,44)(H,45,46)/t14-/m0/s1.

What are the key properties of 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 673.50 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 169435642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).