7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide

C28H30ClF2N3O3 — CID 164967058

About 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide

7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide (PubChem CID 164967058) has the molecular formula C28H30ClF2N3O3 and a molecular weight of 530.02 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide
• PubChem CID: 164967058
• Molecular Formula: C28H30ClF2N3O3
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.19
• IUPAC Name: 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide
• SMILES: Cc1ccc(OCCCN2CCC(NC(=O)c3cn(C4CC4)c4cc(Cl)c(F)cc4c3=O)CC2)cc1F
• InChI: InChI=1S/C28H30ClF2N3O3/c1-17-3-6-20(13-24(17)30)37-12-2-9-33-10-7-18(8-11-33)32-28(36)22-16-34(19-4-5-19)26-15-23(29)25(31)14-21(26)27(22)35/h3,6,13-16,18-19H,2,4-5,7-12H2,1H3,(H,32,36)
• InChIKey: HQLMZQMDXRQOBW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.02
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide (CID 164967058) is 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide is Cc1ccc(OCCCN2CCC(NC(=O)c3cn(C4CC4)c4cc(Cl)c(F)cc4c3=O)CC2)cc1F.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide?

The InChIKey is HQLMZQMDXRQOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N3O3/c1-17-3-6-20(13-24(17)30)37-12-2-9-33-10-7-18(8-11-33)32-28(36)22-16-34(19-4-5-19)26-15-23(29)25(31)14-21(26)27(22)35/h3,6,13-16,18-19H,2,4-5,7-12H2,1H3,(H,32,36).

What are the key properties of 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide?

7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide has a molecular weight of 530.02 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-fluoro-N-[1-[3-(3-fluoro-4-methylphenoxy)propyl]piperidin-4-yl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 164967058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).