7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide

C33H29FN2O3 — CID 90954911

About 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide

7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide (PubChem CID 90954911) has the molecular formula C33H29FN2O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide.

Molecular Properties

• Compound Name: 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide
• PubChem CID: 90954911
• Molecular Formula: C33H29FN2O3
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.22
• IUPAC Name: 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide
• SMILES: O=C(C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)CC(=O)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C33H29FN2O3/c34-25-14-12-23(13-15-25)32-28-8-4-5-9-30(28)36-33(24-10-11-24)29(32)17-16-26(37)20-27(38)21-31(39)35-19-18-22-6-2-1-3-7-22/h1-9,12-17,24H,10-11,18-21H2,(H,35,39)
• InChIKey: XKGYIPNWALXTCQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide?

The IUPAC name of 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide (CID 90954911) is 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide.

What is the SMILES notation for 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide?

The canonical SMILES for 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide is O=C(C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)CC(=O)CC(=O)NCCc1ccccc1.

What is the InChIKey of 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide?

The InChIKey is XKGYIPNWALXTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O3/c34-25-14-12-23(13-15-25)32-28-8-4-5-9-30(28)36-33(24-10-11-24)29(32)17-16-26(37)20-27(38)21-31(39)35-19-18-22-6-2-1-3-7-22/h1-9,12-17,24H,10-11,18-21H2,(H,35,39).

What are the key properties of 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide?

7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide has a molecular weight of 520.60 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dioxo-N-(2-phenylethyl)hept-6-enamide is sourced from PubChem (CID 90954911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).