[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C32H26FN3O4 — CID 6235884

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 6235884) has the molecular formula C32H26FN3O4 and a molecular weight of 535.58 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• PubChem CID: 6235884
• Molecular Formula: C32H26FN3O4
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.19
• IUPAC Name: [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
• SMILES: COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C32H26FN3O4/c1-39-25-14-7-21(8-15-25)19-22-9-16-27-30(26-5-2-3-6-28(26)35-31(22)27)32(38)40-20-29(37)36(18-4-17-34)24-12-10-23(33)11-13-24/h2-3,5-8,10-15,19H,4,9,16,18,20H2,1H3/b22-19-
• InChIKey: DQBYTBAVOJKARA-QOCHGBHMSA-N
• XLogP: 5.97
• TPSA: 92.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 6235884) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1.

What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

The InChIKey is DQBYTBAVOJKARA-QOCHGBHMSA-N. The full InChI is InChI=1S/C32H26FN3O4/c1-39-25-14-7-21(8-15-25)19-22-9-16-27-30(26-5-2-3-6-28(26)35-31(22)27)32(38)40-20-29(37)36(18-4-17-34)24-12-10-23(33)11-13-24/h2-3,5-8,10-15,19H,4,9,16,18,20H2,1H3/b22-19-.

What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 535.58 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 6235884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).