[2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

C36H52F2N4O7 — CID 123162415

About [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

[2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (PubChem CID 123162415) has the molecular formula C36H52F2N4O7 and a molecular weight of 690.83 g/mol. Its IUPAC name is [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 123162415
• Molecular Formula: C36H52F2N4O7
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.38
• IUPAC Name: [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC1CCN(C(=O)C(CC(C)(C)C)NC(=O)OC2CCCC2COCCC(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)C1C(=O)C(C)C
• InChI: InChI=1S/C36H52F2N4O7/c1-8-22-14-16-42(29(22)30(43)21(2)3)33(45)27(19-35(4,5)6)41-34(46)49-28-11-9-10-23(28)20-48-17-15-36(37,38)31-32(44)40-26-18-24(47-7)12-13-25(26)39-31/h12-13,18,21-23,27-29H,8-11,14-17,19-20H2,1-7H3,(H,40,44)(H,41,46)
• InChIKey: RJKGXWXBAGVKPA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 139.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (CID 123162415) is [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is CCC1CCN(C(=O)C(CC(C)(C)C)NC(=O)OC2CCCC2COCCC(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)C1C(=O)C(C)C.

What is the InChIKey of [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The InChIKey is RJKGXWXBAGVKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52F2N4O7/c1-8-22-14-16-42(29(22)30(43)21(2)3)33(45)27(19-35(4,5)6)41-34(46)49-28-11-9-10-23(28)20-48-17-15-36(37,38)31-32(44)40-26-18-24(47-7)12-13-25(26)39-31/h12-13,18,21-23,27-29H,8-11,14-17,19-20H2,1-7H3,(H,40,44)(H,41,46).

What are the key properties of [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

[2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate has a molecular weight of 690.83 g/mol, XLogP of 5.98, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3,3-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123162415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).