[(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

C30H40F2N4O6 — CID 137398041

IUPAC[(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
SMILESCC[C@@H]1CCN(C(=O)CNC(=O)OC2CCC[C@H]2CCCCC(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)[C@@H]1C(C)=O
InChIInChI=1S/C30H40F2N4O6/c1-4-19-13-15-36(26(19)18(2)37)25(38)17-33-29(40)42-24-10-7-9-20(24)8-5-6-14-30(31,32)27-28(39)35-23-16-21(41-3)11-12-22(23)34-27/h11-12,16,19-20,24,26H,4-10,13-15,17H2,1-3H3,(H,33,40)(H,35,39)/t19-,20-,24?,26-/m1/s1
InChIKeyUGBRNMHMUBDEQW-UBMBBLGOSA-N
MW590.67 g/mol
LogP4.69
Rot. Bonds12

About [(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

[(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 (PubChem CID 137398041) has the molecular formula C30H40F2N4O6 and a molecular weight of 590.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID137398041
Molecular FormulaC30H40F2N4O6
Molecular Weight590.67 g/mol
Exact Mass590.29
IUPAC Name[(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
SMILESCC[C@@H]1CCN(C(=O)CNC(=O)OC2CCC[C@H]2CCCCC(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)[C@@H]1C(C)=O
InChIInChI=1S/C30H40F2N4O6/c1-4-19-13-15-36(26(19)18(2)37)25(38)17-33-29(40)42-24-10-7-9-20(24)8-5-6-14-30(31,32)27-28(39)35-23-16-21(41-3)11-12-22(23)34-27/h11-12,16,19-20,24,26H,4-10,13-15,17H2,1-3H3,(H,33,40)(H,35,39)/t19-,20-,24?,26-/m1/s1
InChIKeyUGBRNMHMUBDEQW-UBMBBLGOSA-N
XLogP4.69
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.1.0]hexanyl] N-[2-[[(4S,5R)-2,5-dimethyl-3-oxoheptan-4-yl]amino]-2-oxoethyl]carbamate
CID 129058181
[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
[(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-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one
CID 163501737
[(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate
CID 129058003
3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one
CID 122576122
3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one
CID 162573492
7-methoxy-3-[1,1,2,2-tetrafluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-1H-quinoxalin-2-one
CID 90058325
[(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
[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-[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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H]1CCN(C(=O)CNC(=O)OC2CCC[C@H]2CCCCC(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)[C@@H]1C(C)=O.
What is the InChIKey of [(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?
The InChIKey is UGBRNMHMUBDEQW-UBMBBLGOSA-N. The full InChI is InChI=1S/C30H40F2N4O6/c1-4-19-13-15-36(26(19)18(2)37)25(38)17-33-29(40)42-24-10-7-9-20(24)8-5-6-14-30(31,32)27-28(39)35-23-16-21(41-3)11-12-22(23)34-27/h11-12,16,19-20,24,26H,4-10,13-15,17H2,1-3H3,(H,33,40)(H,35,39)/t19-,20-,24?,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 590.67 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 137398041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).