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

C20H24F2N2O2 — CID 163501737

IUPAC3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)CCC[C@@H]3CC34CCCC4)c(=O)[nH]c2c1
InChIInChI=1S/C20H24F2N2O2/c1-26-14-6-7-15-16(11-14)24-18(25)17(23-15)20(21,22)10-4-5-13-12-19(13)8-2-3-9-19/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyCVIQIWLSADPOTH-CYBMUJFWSA-N
MW362.42 g/mol
LogP4.77
Rot. Bonds6

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

3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one (PubChem CID 163501737) has the molecular formula C20H24F2N2O2 and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one
PubChem CID163501737
Molecular FormulaC20H24F2N2O2
Molecular Weight362.42 g/mol
Exact Mass362.18
IUPAC Name3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)CCC[C@@H]3CC34CCCC4)c(=O)[nH]c2c1
InChIInChI=1S/C20H24F2N2O2/c1-26-14-6-7-15-16(11-14)24-18(25)17(23-15)20(21,22)10-4-5-13-12-19(13)8-2-3-9-19/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyCVIQIWLSADPOTH-CYBMUJFWSA-N
XLogP4.77
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one?
The IUPAC name of 3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one (CID 163501737) is 3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one is COc1ccc2nc(C(F)(F)CCC[C@@H]3CC34CCCC4)c(=O)[nH]c2c1.
What is the InChIKey of 3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one?
The InChIKey is CVIQIWLSADPOTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24F2N2O2/c1-26-14-6-7-15-16(11-14)24-18(25)17(23-15)20(21,22)10-4-5-13-12-19(13)8-2-3-9-19/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one?
3-[1,1-difluoro-4-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one has a molecular weight of 362.42 g/mol, XLogP of 4.77, 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-[(2R)-spiro[2.4]heptan-2-yl]butyl]-7-methoxy-1H-quinoxalin-2-one is sourced from PubChem (CID 163501737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).