3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one

C21H26F2N2O2 — CID 162573492

IUPAC3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)CCCC3CC34CCCC4C)c(=O)[nH]c2c1
InChIInChI=1S/C21H26F2N2O2/c1-13-5-3-9-20(13)12-14(20)6-4-10-21(22,23)18-19(26)25-17-11-15(27-2)7-8-16(17)24-18/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,25,26)
InChIKeyNYZGZSVMEZDSOR-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.02
Rot. Bonds6

About 3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one

3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one (PubChem CID 162573492) has the molecular formula C21H26F2N2O2 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one
PubChem CID162573492
Molecular FormulaC21H26F2N2O2
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)CCCC3CC34CCCC4C)c(=O)[nH]c2c1
InChIInChI=1S/C21H26F2N2O2/c1-13-5-3-9-20(13)12-14(20)6-4-10-21(22,23)18-19(26)25-17-11-15(27-2)7-8-16(17)24-18/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,25,26)
InChIKeyNYZGZSVMEZDSOR-UHFFFAOYSA-N
XLogP5.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one with MolForge

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Related Compounds

3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one
CID 163501737
7-methoxy-3-[1,1,2,2-tetrafluoro-5-[(1R)-2-methylcyclopropyl]pentyl]-1H-quinoxalin-2-one
CID 90058325
3-[[1-(3-cyclopropylpropyl)cyclopropyl]-difluoromethyl]-7-methoxy-1H-quinoxalin-2-one
CID 122576125
7-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one
CID 11806856
3-[difluoro-[1-[3-[(1R)-2-methylcyclopropyl]propyl]cyclopropyl]methyl]-7-methoxy-1H-quinoxalin-2-one
CID 90058335
3-(5-cyclopropyl-4,4-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one
CID 90058415
3-[5-[(1S)-3,3-difluorocyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
CID 90058177
[(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
3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one
CID 122576122
[(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
[(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
3,7-dimethoxy-1H-quinoxalin-2-one
CID 130182707

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one?
The IUPAC name of 3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one (CID 162573492) is 3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one is COc1ccc2nc(C(F)(F)CCCC3CC34CCCC4C)c(=O)[nH]c2c1.
What is the InChIKey of 3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one?
The InChIKey is NYZGZSVMEZDSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O2/c1-13-5-3-9-20(13)12-14(20)6-4-10-21(22,23)18-19(26)25-17-11-15(27-2)7-8-16(17)24-18/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,25,26).
What are the key properties of 3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one?
3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one has a molecular weight of 376.45 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-4-(7-methylspiro[2.4]heptan-2-yl)butyl]-7-methoxy-1H-quinoxalin-2-one is sourced from PubChem (CID 162573492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).