7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide

C27H25Cl2F2N3O4 — CID 155386722

About 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide

7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide (PubChem CID 155386722) has the molecular formula C27H25Cl2F2N3O4 and a molecular weight of 564.42 g/mol. Its IUPAC name is 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
• PubChem CID: 155386722
• Molecular Formula: C27H25Cl2F2N3O4
• Molecular Weight: 564.42 g/mol
• Exact Mass: 563.12
• IUPAC Name: 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC1CCC(NC(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)CC1
• InChI: InChI=1S/C27H25Cl2F2N3O4/c28-20-8-7-17(9-22(20)30)38-13-25(35)32-14-1-3-15(4-2-14)33-27(37)19-12-34(16-5-6-16)24-11-21(29)23(31)10-18(24)26(19)36/h7-12,14-16H,1-6,13H2,(H,32,35)(H,33,37)
• InChIKey: HJIYOXPQZSSZIK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.42
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide (CID 155386722) is 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC1CCC(NC(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)CC1.

What is the InChIKey of 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

The InChIKey is HJIYOXPQZSSZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F2N3O4/c28-20-8-7-17(9-22(20)30)38-13-25(35)32-14-1-3-15(4-2-14)33-27(37)19-12-34(16-5-6-16)24-11-21(29)23(31)10-18(24)26(19)36/h7-12,14-16H,1-6,13H2,(H,32,35)(H,33,37).

What are the key properties of 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide?

7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide has a molecular weight of 564.42 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155386722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).