[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C43H56F4N6O9S — CID 123384132

IUPAC[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2nc(C(F)(F)CCCCC3C(OC(=O)NC(C(=O)N4CCC(C)C4C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C(F)F)C(C)(C)C)CC4C=CC43)c(=O)[nH]c2c1
InChIInChI=1S/C43H56F4N6O9S/c1-22-14-18-53(31(22)35(54)51-42(21-27(42)34(44)45)38(57)52-63(59,60)41(5)16-17-41)37(56)33(40(2,3)4)50-39(58)62-30-19-23-10-12-25(23)26(30)9-7-8-15-43(46,47)32-36(55)49-29-20-24(61-6)11-13-28(29)48-32/h10-13,20,22-23,25-27,30-31,33-34H,7-9,14-19,21H2,1-6H3,(H,49,55)(H,50,58)(H,51,54)(H,52,57)
InChIKeyVKDUHIUCSJDKHZ-UHFFFAOYSA-N
MW909.01 g/mol
LogP5.29
Rot. Bonds16

About [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123384132) has the molecular formula C43H56F4N6O9S and a molecular weight of 909.01 g/mol. Its IUPAC name is [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID123384132
Molecular FormulaC43H56F4N6O9S
Molecular Weight909.01 g/mol
Exact Mass908.38
IUPAC Name[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2nc(C(F)(F)CCCCC3C(OC(=O)NC(C(=O)N4CCC(C)C4C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C(F)F)C(C)(C)C)CC4C=CC43)c(=O)[nH]c2c1
InChIInChI=1S/C43H56F4N6O9S/c1-22-14-18-53(31(22)35(54)51-42(21-27(42)34(44)45)38(57)52-63(59,60)41(5)16-17-41)37(56)33(40(2,3)4)50-39(58)62-30-19-23-10-12-25(23)26(30)9-7-8-15-43(46,47)32-36(55)49-29-20-24(61-6)11-13-28(29)48-32/h10-13,20,22-23,25-27,30-31,33-34H,7-9,14-19,21H2,1-6H3,(H,49,55)(H,50,58)(H,51,54)(H,52,57)
InChIKeyVKDUHIUCSJDKHZ-UHFFFAOYSA-N
XLogP5.29
TPSA205.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.01
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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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[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123384132) is [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc2nc(C(F)(F)CCCCC3C(OC(=O)NC(C(=O)N4CCC(C)C4C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C(F)F)C(C)(C)C)CC4C=CC43)c(=O)[nH]c2c1.
What is the InChIKey of [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VKDUHIUCSJDKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56F4N6O9S/c1-22-14-18-53(31(22)35(54)51-42(21-27(42)34(44)45)38(57)52-63(59,60)41(5)16-17-41)37(56)33(40(2,3)4)50-39(58)62-30-19-23-10-12-25(23)26(30)9-7-8-15-43(46,47)32-36(55)49-29-20-24(61-6)11-13-28(29)48-32/h10-13,20,22-23,25-27,30-31,33-34H,7-9,14-19,21H2,1-6H3,(H,49,55)(H,50,58)(H,51,54)(H,52,57).
What are the key properties of [2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
[2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-3-bicyclo[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 909.01 g/mol, XLogP of 5.29, 16 rotatable bonds, 4 hydrogen bond donors, and 10 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[3.2.0]hept-6-enyl] N-[1-[2-[[2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123384132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).