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

C23H27NO — CID 171971028

IUPAC9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCc1cccc(C)c1CC1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H27NO/c1-17-7-6-8-18(2)23(17)13-20-11-21-15-25-16-22(12-20)24(21)14-19-9-4-3-5-10-19/h3-11,21-22H,12-16H2,1-2H3
InChIKeyLMVGBYGUSKPKSU-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.45
Rot. Bonds4

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

9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171971028) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171971028
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCc1cccc(C)c1CC1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H27NO/c1-17-7-6-8-18(2)23(17)13-20-11-21-15-25-16-22(12-20)24(21)14-19-9-4-3-5-10-19/h3-11,21-22H,12-16H2,1-2H3
InChIKeyLMVGBYGUSKPKSU-UHFFFAOYSA-N
XLogP4.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968218
9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971473
9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975062
9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974375
9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972981
9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969244
9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968220
9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971489
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
9-benzyl-7-but-2-en-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975060

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171971028) is 9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is Cc1cccc(C)c1CC1=CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is LMVGBYGUSKPKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-17-7-6-8-18(2)23(17)13-20-11-21-15-25-16-22(12-20)24(21)14-19-9-4-3-5-10-19/h3-11,21-22H,12-16H2,1-2H3.
What are the key properties of 9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 333.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171971028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).