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

C32H44F2N4O7 — CID 123141843

IUPAC[2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2nc(C(F)(F)COCCC3CC3OC(=O)NC(C(=O)N3CCC(C)C3C(=O)C(C)C)C(C)(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C32H44F2N4O7/c1-17(2)25(39)24-18(3)10-12-38(24)29(41)27(31(4,5)6)37-30(42)45-23-14-19(23)11-13-44-16-32(33,34)26-28(40)36-22-15-20(43-7)8-9-21(22)35-26/h8-9,15,17-19,23-24,27H,10-14,16H2,1-7H3,(H,36,40)(H,37,42)
InChIKeyRZYAWRDFNCFAEI-UHFFFAOYSA-N
MW634.72 g/mol
LogP4.42
Rot. Bonds12

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

[2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123141843) has the molecular formula C32H44F2N4O7 and a molecular weight of 634.72 g/mol. Its IUPAC name is [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID123141843
Molecular FormulaC32H44F2N4O7
Molecular Weight634.72 g/mol
Exact Mass634.32
IUPAC Name[2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2nc(C(F)(F)COCCC3CC3OC(=O)NC(C(=O)N3CCC(C)C3C(=O)C(C)C)C(C)(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C32H44F2N4O7/c1-17(2)25(39)24-18(3)10-12-38(24)29(41)27(31(4,5)6)37-30(42)45-23-14-19(23)11-13-44-16-32(33,34)26-28(40)36-22-15-20(43-7)8-9-21(22)35-26/h8-9,15,17-19,23-24,27H,10-14,16H2,1-7H3,(H,36,40)(H,37,42)
InChIKeyRZYAWRDFNCFAEI-UHFFFAOYSA-N
XLogP4.42
TPSA139.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.72
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(1R,14E,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-13,13-difluoro-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-5(10),6,8,11,14-pentaene-27-carboxamide
CID 129057856
[(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 163674895
methyl (2S)-1-[(2S)-2-[[(1R,2R)-2-[(E)-4,4-difluoro-4-[3-oxo-7-(trifluoromethoxy)-4H-quinoxalin-2-yl]but-2-enoxy]cyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxylate
CID 66806015
(2S)-1-[(3R,4S)-3-[[3-[1,1-difluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-7-methoxy-1,2-dihydroquinoxalin-2-yl]oxy]-4-methylpyrrolidin-1-yl]-2-(hydroxyamino)-3,3-dimethylbutan-1-one
CID 122576105
[(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate
CID 122576140
[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
[1-(2-fluoroethyl)-2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123224145
[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123561417
[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
[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
[1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-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 123580918
[2-[2-[2-[difluoro-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)methyl]cyclopropyl]ethyl]cyclopentyl] N-[1-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 123709393

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]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123141843) is [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-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]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COc1ccc2nc(C(F)(F)COCCC3CC3OC(=O)NC(C(=O)N3CCC(C)C3C(=O)C(C)C)C(C)(C)C)c(=O)[nH]c2c1.
What is the InChIKey of [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is RZYAWRDFNCFAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2N4O7/c1-17(2)25(39)24-18(3)10-12-38(24)29(41)27(31(4,5)6)37-30(42)45-23-14-19(23)11-13-44-16-32(33,34)26-28(40)36-22-15-20(43-7)8-9-21(22)35-26/h8-9,15,17-19,23-24,27H,10-14,16H2,1-7H3,(H,36,40)(H,37,42).
What are the key properties of [2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
[2-[2-[2,2-difluoro-2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)ethoxy]ethyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 634.72 g/mol, XLogP of 4.42, 12 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]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123141843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).