[1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C34H49FN4O6 — CID 123224145

About [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123224145) has the molecular formula C34H49FN4O6 and a molecular weight of 628.79 g/mol. Its IUPAC name is [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123224145
• Molecular Formula: C34H49FN4O6
• Molecular Weight: 628.79 g/mol
• Exact Mass: 628.36
• IUPAC Name: [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC1CCN(C(=O)C(NC(=O)OC2(CCF)CC2CCCCCc2nc3ccc(OC)cc3[nH]c2=O)C(C)(C)C)C1C(C)=O
• InChI: InChI=1S/C34H49FN4O6/c1-7-22-15-18-39(28(22)21(2)40)31(42)29(33(3,4)5)38-32(43)45-34(16-17-35)20-23(34)11-9-8-10-12-26-30(41)37-27-19-24(44-6)13-14-25(27)36-26/h13-14,19,22-23,28-29H,7-12,15-18,20H2,1-6H3,(H,37,41)(H,38,43)
• InChIKey: OVAOCHOFBXFBBD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 130.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.79
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123224145) is [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC1CCN(C(=O)C(NC(=O)OC2(CCF)CC2CCCCCc2nc3ccc(OC)cc3[nH]c2=O)C(C)(C)C)C1C(C)=O.

What is the InChIKey of [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OVAOCHOFBXFBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FN4O6/c1-7-22-15-18-39(28(22)21(2)40)31(42)29(33(3,4)5)38-32(43)45-34(16-17-35)20-23(34)11-9-8-10-12-26-30(41)37-27-19-24(44-6)13-14-25(27)36-26/h13-14,19,22-23,28-29H,7-12,15-18,20H2,1-6H3,(H,37,41)(H,38,43).

What are the key properties of [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 628.79 g/mol, XLogP of 5.51, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123224145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).