3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one

C21H26F2N2O2 — CID 90058320

IUPAC3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)C3(CCCC4CCCC4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C21H26F2N2O2/c1-27-15-8-9-16-17(13-15)25-19(26)18(24-16)21(22,23)20(11-12-20)10-4-7-14-5-2-3-6-14/h8-9,13-14H,2-7,10-12H2,1H3,(H,25,26)
InChIKeyLZELMFAVMGBMEC-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.16
Rot. Bonds7

About 3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one

3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one (PubChem CID 90058320) has the molecular formula C21H26F2N2O2 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one
PubChem CID90058320
Molecular FormulaC21H26F2N2O2
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)C3(CCCC4CCCC4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C21H26F2N2O2/c1-27-15-8-9-16-17(13-15)25-19(26)18(24-16)21(22,23)20(11-12-20)10-4-7-14-5-2-3-6-14/h8-9,13-14H,2-7,10-12H2,1H3,(H,25,26)
InChIKeyLZELMFAVMGBMEC-UHFFFAOYSA-N
XLogP5.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one?
The IUPAC name of 3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one (CID 90058320) is 3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one is COc1ccc2nc(C(F)(F)C3(CCCC4CCCC4)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one?
The InChIKey is LZELMFAVMGBMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O2/c1-27-15-8-9-16-17(13-15)25-19(26)18(24-16)21(22,23)20(11-12-20)10-4-7-14-5-2-3-6-14/h8-9,13-14H,2-7,10-12H2,1H3,(H,25,26).
What are the key properties of 3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one?
3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one has a molecular weight of 376.45 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-cyclopentylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one is sourced from PubChem (CID 90058320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).