4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile

C24H23ClFN3O2 — CID 177379141

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile (PubChem CID 177379141) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile
• PubChem CID: 177379141
• Molecular Formula: C24H23ClFN3O2
• Molecular Weight: 439.92 g/mol
• Exact Mass: 439.15
• IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile
• SMILES: COc1ccc(CNc2c(COCCF)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl
• InChI: InChI=1S/C24H23ClFN3O2/c1-30-22-5-2-15(10-21(22)25)12-28-23-18(14-31-7-6-26)13-29-24-19(17-3-4-17)8-16(11-27)9-20(23)24/h2,5,8-10,13,17H,3-4,6-7,12,14H2,1H3,(H,28,29)
• InChIKey: QLGWUMFAXQXJOV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.92
LogP ≤ 5	5.74
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 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile?

The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile (CID 177379141) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile.

What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile?

The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile is COc1ccc(CNc2c(COCCF)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl.

What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile?

The InChIKey is QLGWUMFAXQXJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O2/c1-30-22-5-2-15(10-21(22)25)12-28-23-18(14-31-7-6-26)13-29-24-19(17-3-4-17)8-16(11-27)9-20(23)24/h2,5,8-10,13,17H,3-4,6-7,12,14H2,1H3,(H,28,29).

What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile?

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile has a molecular weight of 439.92 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile is sourced from PubChem (CID 177379141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).