7-chloro-N-[4-[2-(4-cyanophenyl)-2-oxoethyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide

C28H25ClFN3O3 — CID 158718270

About 7-chloro-N-[4-[2-(4-cyanophenyl)-2-oxoethyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide

7-chloro-N-[4-[2-(4-cyanophenyl)-2-oxoethyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide (PubChem CID 158718270) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is 7-chloro-N-[4-[2-(4-cyanophenyl)-2-oxoethyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[4-[2-(4-cyanophenyl)-2-oxoethyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
• PubChem CID: 158718270
• Molecular Formula: C28H25ClFN3O3
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.16
• IUPAC Name: 7-chloro-N-[4-[2-(4-cyanophenyl)-2-oxoethyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
• SMILES: N#Cc1ccc(C(=O)CC2CCC(NC(=O)c3cn(C4CC4)c4cc(Cl)c(F)cc4c3=O)CC2)cc1
• InChI: InChI=1S/C28H25ClFN3O3/c29-23-13-25-21(12-24(23)30)27(35)22(15-33(25)20-9-10-20)28(36)32-19-7-3-16(4-8-19)11-26(34)18-5-1-17(14-31)2-6-18/h1-2,5-6,12-13,15-16,19-20H,3-4,7-11H2,(H,32,36)
• InChIKey: IJPBZHJMBKWOFO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 91.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-chloro-N-[4-[2-(4-cyanophenyl)-2-oxoethyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide (CID 158718270) is 7-chloro-N-[4-[2-(4-cyanophenyl)-2-oxoethyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide.

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

The canonical SMILES for 7-chloro-N-[4-[2-(4-cyanophenyl)-2-oxoethyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide is N#Cc1ccc(C(=O)CC2CCC(NC(=O)c3cn(C4CC4)c4cc(Cl)c(F)cc4c3=O)CC2)cc1.

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

The InChIKey is IJPBZHJMBKWOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c29-23-13-25-21(12-24(23)30)27(35)22(15-33(25)20-9-10-20)28(36)32-19-7-3-16(4-8-19)11-26(34)18-5-1-17(14-31)2-6-18/h1-2,5-6,12-13,15-16,19-20H,3-4,7-11H2,(H,32,36).

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

7-chloro-N-[4-[2-(4-cyanophenyl)-2-oxoethyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide has a molecular weight of 505.98 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[4-[2-(4-cyanophenyl)-2-oxoethyl]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 158718270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).