9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C18H23NO — CID 171975062

IUPAC9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESC=C(C)CC1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C18H23NO/c1-14(2)8-16-9-17-12-20-13-18(10-16)19(17)11-15-6-4-3-5-7-15/h3-7,9,17-18H,1,8,10-13H2,2H3
InChIKeyRAUFIFTZCTURAK-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.55
Rot. Bonds4

About 9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171975062) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171975062
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESC=C(C)CC1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C18H23NO/c1-14(2)8-16-9-17-12-20-13-18(10-16)19(17)11-15-6-4-3-5-7-15/h3-7,9,17-18H,1,8,10-13H2,2H3
InChIKeyRAUFIFTZCTURAK-UHFFFAOYSA-N
XLogP3.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.55
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-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971028
9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971473
9-benzyl-7-but-2-en-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975060
9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974375
9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968218
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969244
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021
9-benzyl-7-(furan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974416
9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971490

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171975062) is 9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is C=C(C)CC1=CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is RAUFIFTZCTURAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-14(2)8-16-9-17-12-20-13-18(10-16)19(17)11-15-6-4-3-5-7-15/h3-7,9,17-18H,1,8,10-13H2,2H3.
What are the key properties of 9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 269.39 g/mol, XLogP of 3.55, 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-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171975062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).