[2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

C37H52F2N4O7 — CID 123561723

About [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

[2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (PubChem CID 123561723) has the molecular formula C37H52F2N4O7 and a molecular weight of 702.84 g/mol. Its IUPAC name is [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 123561723
• Molecular Formula: C37H52F2N4O7
• Molecular Weight: 702.84 g/mol
• Exact Mass: 702.38
• IUPAC Name: [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] 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)OC2CC3CC3C2CCOCC(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)C1C(=O)C(C)C
• InChI: InChI=1S/C37H52F2N4O7/c1-8-21-11-13-43(30(21)31(44)20(2)3)34(46)28(18-36(4,5)6)42-35(47)50-29-16-22-15-25(22)24(29)12-14-49-19-37(38,39)32-33(45)41-27-17-23(48-7)9-10-26(27)40-32/h9-10,17,20-22,24-25,28-30H,8,11-16,18-19H2,1-7H3,(H,41,45)(H,42,47)
• InChIKey: DQHIIDUOIJTFTF-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 139.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.84
LogP ≤ 5	5.84
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-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (CID 123561723) is [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] 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-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] 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)OC2CC3CC3C2CCOCC(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)C1C(=O)C(C)C.

What is the InChIKey of [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The InChIKey is DQHIIDUOIJTFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52F2N4O7/c1-8-21-11-13-43(30(21)31(44)20(2)3)34(46)28(18-36(4,5)6)42-35(47)50-29-16-22-15-25(22)24(29)12-14-49-19-37(38,39)32-33(45)41-27-17-23(48-7)9-10-26(27)40-32/h9-10,17,20-22,24-25,28-30H,8,11-16,18-19H2,1-7H3,(H,41,45)(H,42,47).

What are the key properties of [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

[2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate has a molecular weight of 702.84 g/mol, XLogP of 5.84, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]-3-bicyclo[3.1.0]hexanyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123561723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).