9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C23H27NO2 — CID 171969791

IUPAC9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cc(C)c(C2=CC3COCC(C2)N3Cc2ccccc2)cc1C
InChIInChI=1S/C23H27NO2/c1-16-10-23(25-3)17(2)9-22(16)19-11-20-14-26-15-21(12-19)24(20)13-18-7-5-4-6-8-18/h4-11,20-21H,12-15H2,1-3H3
InChIKeyPTCVMFUPKFJFLI-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.37
Rot. Bonds4

About 9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171969791) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171969791
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cc(C)c(C2=CC3COCC(C2)N3Cc2ccccc2)cc1C
InChIInChI=1S/C23H27NO2/c1-16-10-23(25-3)17(2)9-22(16)19-11-20-14-26-15-21(12-19)24(20)13-18-7-5-4-6-8-18/h4-11,20-21H,12-15H2,1-3H3
InChIKeyPTCVMFUPKFJFLI-UHFFFAOYSA-N
XLogP4.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971489
9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971059
9-benzyl-7-(2-chloro-6-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971066
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile
CID 171971243
9-benzyl-7-(2-fluoro-4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971074
9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971796
9-benzyl-7-(2-fluoro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971478
9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971490
9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972981
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
benzyl 7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968171
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
CID 171971779

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171969791) is 9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is COc1cc(C)c(C2=CC3COCC(C2)N3Cc2ccccc2)cc1C.
What is the InChIKey of 9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is PTCVMFUPKFJFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-16-10-23(25-3)17(2)9-22(16)19-11-20-14-26-15-21(12-19)24(20)13-18-7-5-4-6-8-18/h4-11,20-21H,12-15H2,1-3H3.
What are the key properties of 9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 349.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171969791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).