[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate

C37H50F2N4O7 — CID 123567661

About [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate

[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate (PubChem CID 123567661) has the molecular formula C37H50F2N4O7 and a molecular weight of 700.82 g/mol. Its IUPAC name is [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate
• PubChem CID: 123567661
• Molecular Formula: C37H50F2N4O7
• Molecular Weight: 700.82 g/mol
• Exact Mass: 700.36
• IUPAC Name: [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate
• SMILES: CCC1CCN(C(=O)C(NC(=O)OC2CC3CC3C2CCCCC(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)C2(C)COC2)C1C(=O)C(C)C
• InChI: InChI=1S/C37H50F2N4O7/c1-6-21-12-14-43(29(21)30(44)20(2)3)34(46)32(36(4)18-49-19-36)42-35(47)50-28-16-22-15-25(22)24(28)9-7-8-13-37(38,39)31-33(45)41-27-17-23(48-5)10-11-26(27)40-31/h10-11,17,20-22,24-25,28-29,32H,6-9,12-16,18-19H2,1-5H3,(H,41,45)(H,42,47)
• InChIKey: BBJOIHOBPULITO-UHFFFAOYSA-N
• XLogP: 5.59
• 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	700.82
LogP ≤ 5	5.59
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-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate?

The IUPAC name of [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate (CID 123567661) is [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate?

The canonical SMILES for [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate is CCC1CCN(C(=O)C(NC(=O)OC2CC3CC3C2CCCCC(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)C2(C)COC2)C1C(=O)C(C)C.

What is the InChIKey of [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate?

The InChIKey is BBJOIHOBPULITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F2N4O7/c1-6-21-12-14-43(29(21)30(44)20(2)3)34(46)32(36(4)18-49-19-36)42-35(47)50-28-16-22-15-25(22)24(28)9-7-8-13-37(38,39)31-33(45)41-27-17-23(48-5)10-11-26(27)40-31/h10-11,17,20-22,24-25,28-29,32H,6-9,12-16,18-19H2,1-5H3,(H,41,45)(H,42,47).

What are the key properties of [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate?

[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate has a molecular weight of 700.82 g/mol, XLogP of 5.59, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-(3-methyloxetan-3-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123567661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).