3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile

C22H22N2O — CID 171971243

IUPAC3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H22N2O/c1-16-7-8-18(12-23)9-22(16)19-10-20-14-25-15-21(11-19)24(20)13-17-5-3-2-4-6-17/h2-10,20-21H,11,13-15H2,1H3
InChIKeyJQDTYVQHQQFWBE-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.92
Rot. Bonds3

About 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile

3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile (PubChem CID 171971243) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile
PubChem CID171971243
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H22N2O/c1-16-7-8-18(12-23)9-22(16)19-10-20-14-25-15-21(11-19)24(20)13-17-5-3-2-4-6-17/h2-10,20-21H,11,13-15H2,1H3
InChIKeyJQDTYVQHQQFWBE-UHFFFAOYSA-N
XLogP3.92
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.92
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
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
CID 171971779
9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969791
9-benzyl-7-(2-fluoro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971478
3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-methoxybenzonitrile
CID 171971250
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
9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971059
9-benzyl-7-(2,5-dichloro-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971757
9-benzyl-7-(2-fluoro-4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971074
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645

Frequently Asked Questions

What is the IUPAC name of 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile?
The IUPAC name of 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile (CID 171971243) is 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile?
The canonical SMILES for 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1C1=CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile?
The InChIKey is JQDTYVQHQQFWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-16-7-8-18(12-23)9-22(16)19-10-20-14-25-15-21(11-19)24(20)13-17-5-3-2-4-6-17/h2-10,20-21H,11,13-15H2,1H3.
What are the key properties of 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile?
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile has a molecular weight of 330.43 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile is sourced from PubChem (CID 171971243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).