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

C20H22N2O — CID 171972981

IUPAC9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCc1cccnc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H22N2O/c1-15-6-5-9-21-20(15)17-10-18-13-23-14-19(11-17)22(18)12-16-7-3-2-4-8-16/h2-10,18-19H,11-14H2,1H3
InChIKeyYBUSEKUPJYEGFC-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.45
Rot. Bonds3

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

9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171972981) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171972981
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCc1cccnc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H22N2O/c1-15-6-5-9-21-20(15)17-10-18-13-23-14-19(11-17)22(18)12-16-7-3-2-4-8-16/h2-10,18-19H,11-14H2,1H3
InChIKeyYBUSEKUPJYEGFC-UHFFFAOYSA-N
XLogP3.45
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971796
9-benzyl-3-(3-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973036
9-benzyl-7-(2-fluoro-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972962
9-benzyl-7-quinolin-7-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970101
9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970107
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-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971028
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
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972964

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171972981) is 9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is Cc1cccnc1C1=CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is YBUSEKUPJYEGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-15-6-5-9-21-20(15)17-10-18-13-23-14-19(11-17)22(18)12-16-7-3-2-4-8-16/h2-10,18-19H,11-14H2,1H3.
What are the key properties of 9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 306.41 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171972981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).