7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C15H17F2NO2 — CID 171975139

IUPAC7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cc(C2=CC3COCC(C2)N3C)cc(F)c1F
InChIInChI=1S/C15H17F2NO2/c1-18-11-3-9(4-12(18)8-20-7-11)10-5-13(16)15(17)14(6-10)19-2/h3,5-6,11-12H,4,7-8H2,1-2H3
InChIKeyDXQYAQWRNCSEHH-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.46
Rot. Bonds2

About 7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171975139) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is 7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171975139
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cc(C2=CC3COCC(C2)N3C)cc(F)c1F
InChIInChI=1S/C15H17F2NO2/c1-18-11-3-9(4-12(18)8-20-7-11)10-5-13(16)15(17)14(6-10)19-2/h3,5-6,11-12H,4,7-8H2,1-2H3
InChIKeyDXQYAQWRNCSEHH-UHFFFAOYSA-N
XLogP2.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene with MolForge

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Related Compounds

7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974924
7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973471
9-methyl-7-(3-phenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973196
9-methyl-7-[4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973865
7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973824
tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970447
2-methyl-6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-1,3-benzoxazole
CID 171974718
tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate
CID 171972474
9-methyl-7-(4-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971626
tert-butyl 7-(3,4-dimethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970219
tert-butyl 7-(2-fluoro-6-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970614
9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969606

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171975139) is 7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is COc1cc(C2=CC3COCC(C2)N3C)cc(F)c1F.
What is the InChIKey of 7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is DXQYAQWRNCSEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-18-11-3-9(4-12(18)8-20-7-11)10-5-13(16)15(17)14(6-10)19-2/h3,5-6,11-12H,4,7-8H2,1-2H3.
What are the key properties of 7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 281.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171975139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).