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

C20H22N2O2 — CID 171971796

IUPAC9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cccnc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-23-19-8-5-9-21-20(19)16-10-17-13-24-14-18(11-16)22(17)12-15-6-3-2-4-7-15/h2-10,17-18H,11-14H2,1H3
InChIKeyJZMAMIJNQKKFFW-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.15
Rot. Bonds4

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

9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171971796) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171971796
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1cccnc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-23-19-8-5-9-21-20(19)16-10-17-13-24-14-18(11-16)22(17)12-15-6-3-2-4-7-15/h2-10,17-18H,11-14H2,1H3
InChIKeyJZMAMIJNQKKFFW-UHFFFAOYSA-N
XLogP3.15
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171971796) is 9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is COc1cccnc1C1=CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is JZMAMIJNQKKFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-23-19-8-5-9-21-20(19)16-10-17-13-24-14-18(11-16)22(17)12-15-6-3-2-4-7-15/h2-10,17-18H,11-14H2,1H3.
What are the key properties of 9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 322.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(3-methoxy-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171971796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).