[(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

C31H40F2N4O6 — CID 129058028

IUPAC[(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc2nc(C3C(CCC[C@@H]4CC4(C)OC(=O)NCC(=O)N4CC[C@@H](C)[C@H]4C(=O)C(C)C)C3(F)F)c(=O)[nH]c2c1
InChIInChI=1S/C31H40F2N4O6/c1-16(2)27(39)26-17(3)11-12-37(26)23(38)15-34-29(41)43-30(4)14-18(30)7-6-8-20-24(31(20,32)33)25-28(40)36-22-13-19(42-5)9-10-21(22)35-25/h9-10,13,16-18,20,24,26H,6-8,11-12,14-15H2,1-5H3,(H,34,41)(H,36,40)/t17-,18-,20?,24?,26+,30?/m1/s1
InChIKeyBEXSHJVBXWRSMC-WOJQOASQSA-N
MW602.68 g/mol
LogP4.42
Rot. Bonds11

About [(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

[(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 129058028) has the molecular formula C31H40F2N4O6 and a molecular weight of 602.68 g/mol. Its IUPAC name is [(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID129058028
Molecular FormulaC31H40F2N4O6
Molecular Weight602.68 g/mol
Exact Mass602.29
IUPAC Name[(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOc1ccc2nc(C3C(CCC[C@@H]4CC4(C)OC(=O)NCC(=O)N4CC[C@@H](C)[C@H]4C(=O)C(C)C)C3(F)F)c(=O)[nH]c2c1
InChIInChI=1S/C31H40F2N4O6/c1-16(2)27(39)26-17(3)11-12-37(26)23(38)15-34-29(41)43-30(4)14-18(30)7-6-8-20-24(31(20,32)33)25-28(40)36-22-13-19(42-5)9-10-21(22)35-25/h9-10,13,16-18,20,24,26H,6-8,11-12,14-15H2,1-5H3,(H,34,41)(H,36,40)/t17-,18-,20?,24?,26+,30?/m1/s1
InChIKeyBEXSHJVBXWRSMC-WOJQOASQSA-N
XLogP4.42
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

[(2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopentyl] N-[2-[(2S,3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 137398041
[2-[5-[6-(2-aminoethoxy)-3-oxo-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123524361
[2-[5-(6-cyclopropyloxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123641879
[(2R)-2-[5-(6-fluoro-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopentyl] N-[2-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 129058044
[(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 138709586
[(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[(2S)-1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 149288143
[(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 144678772
[(1R,2R,3S,4S)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3,4-dimethylcyclopentyl] N-[(2S)-1-[(2S,3R)-2-carbamoyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 131997084
3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one
CID 162573492
[2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
CID 162571857
3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one
CID 163501737
[2-[5-[3-oxo-6-(trifluoromethyl)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[4,4-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 123994361

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of [(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 129058028) is [(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for [(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for [(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is COc1ccc2nc(C3C(CCC[C@@H]4CC4(C)OC(=O)NCC(=O)N4CC[C@@H](C)[C@H]4C(=O)C(C)C)C3(F)F)c(=O)[nH]c2c1.
What is the InChIKey of [(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is BEXSHJVBXWRSMC-WOJQOASQSA-N. The full InChI is InChI=1S/C31H40F2N4O6/c1-16(2)27(39)26-17(3)11-12-37(26)23(38)15-34-29(41)43-30(4)14-18(30)7-6-8-20-24(31(20,32)33)25-28(40)36-22-13-19(42-5)9-10-21(22)35-25/h9-10,13,16-18,20,24,26H,6-8,11-12,14-15H2,1-5H3,(H,34,41)(H,36,40)/t17-,18-,20?,24?,26+,30?/m1/s1.
What are the key properties of [(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
[(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 602.68 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[3-[2,2-difluoro-3-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)cyclopropyl]propyl]-1-methylcyclopropyl] N-[2-[(2S,3R)-3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 129058028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).