9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C23H22N2O — CID 171970107

IUPAC9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESC1=C(c2cccc3ncccc23)CC2COCC1N2Cc1ccccc1
InChIInChI=1S/C23H22N2O/c1-2-6-17(7-3-1)14-25-19-12-18(13-20(25)16-26-15-19)21-8-4-10-23-22(21)9-5-11-24-23/h1-12,19-20H,13-16H2
InChIKeyGRMCHZVGRBEAJI-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.29
Rot. Bonds3

About 9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171970107) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is 9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171970107
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESC1=C(c2cccc3ncccc23)CC2COCC1N2Cc1ccccc1
InChIInChI=1S/C23H22N2O/c1-2-6-17(7-3-1)14-25-19-12-18(13-20(25)16-26-15-19)21-8-4-10-23-22(21)9-5-11-24-23/h1-12,19-20H,13-16H2
InChIKeyGRMCHZVGRBEAJI-UHFFFAOYSA-N
XLogP4.29
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171970107) is 9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is C1=C(c2cccc3ncccc23)CC2COCC1N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is GRMCHZVGRBEAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O/c1-2-6-17(7-3-1)14-25-19-12-18(13-20(25)16-26-15-19)21-8-4-10-23-22(21)9-5-11-24-23/h1-12,19-20H,13-16H2.
What are the key properties of 9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 342.44 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171970107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).