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

C16H21NO3 — CID 171974924

IUPAC7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cc(OC)cc(C2=CC3COCC(C2)N3C)c1
InChIInChI=1S/C16H21NO3/c1-17-13-4-11(5-14(17)10-20-9-13)12-6-15(18-2)8-16(7-12)19-3/h4,6-8,13-14H,5,9-10H2,1-3H3
InChIKeyRQACXIMRPOOSOG-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.19
Rot. Bonds3

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

7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171974924) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171974924
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cc(OC)cc(C2=CC3COCC(C2)N3C)c1
InChIInChI=1S/C16H21NO3/c1-17-13-4-11(5-14(17)10-20-9-13)12-6-15(18-2)8-16(7-12)19-3/h4,6-8,13-14H,5,9-10H2,1-3H3
InChIKeyRQACXIMRPOOSOG-UHFFFAOYSA-N
XLogP2.19
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3,4-difluoro-5-methoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975139
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
9-methyl-7-(4-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971626
9-benzyl-7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968241
3-[3-methoxy-5-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973439
tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate
CID 171972474
9-methyl-7-(5-phenylthiophen-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974362
9-methyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973585
9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965260
7-[2-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973824

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171974924) is 7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is COc1cc(OC)cc(C2=CC3COCC(C2)N3C)c1.
What is the InChIKey of 7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is RQACXIMRPOOSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-13-4-11(5-14(17)10-20-9-13)12-6-15(18-2)8-16(7-12)19-3/h4,6-8,13-14H,5,9-10H2,1-3H3.
What are the key properties of 7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 275.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethoxyphenyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171974924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).