9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C23H23NO — CID 171970797

IUPAC9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESC1=C(C2=CC3COCC(C2)N3Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C23H23NO/c1-2-6-17(7-3-1)14-24-22-12-21(13-23(24)16-25-15-22)20-10-18-8-4-5-9-19(18)11-20/h1-10,12,22-23H,11,13-16H2
InChIKeyPDZDFZRBGRGQIE-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.23
Rot. Bonds3

About 9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171970797) has the molecular formula C23H23NO and a molecular weight of 329.44 g/mol. Its IUPAC name is 9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171970797
Molecular FormulaC23H23NO
Molecular Weight329.44 g/mol
Exact Mass329.18
IUPAC Name9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESC1=C(C2=CC3COCC(C2)N3Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C23H23NO/c1-2-6-17(7-3-1)14-24-22-12-21(13-23(24)16-25-15-22)20-10-18-8-4-5-9-19(18)11-20/h1-10,12,22-23H,11,13-16H2
InChIKeyPDZDFZRBGRGQIE-UHFFFAOYSA-N
XLogP4.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-(furan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974416
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972964
9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972981
9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972810
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
CID 171971779
9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971490
9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974375
7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970808

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171970797) is 9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is C1=C(C2=CC3COCC(C2)N3Cc2ccccc2)Cc2ccccc21.
What is the InChIKey of 9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is PDZDFZRBGRGQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO/c1-2-6-17(7-3-1)14-24-22-12-21(13-23(24)16-25-15-22)20-10-18-8-4-5-9-19(18)11-20/h1-10,12,22-23H,11,13-16H2.
What are the key properties of 9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 329.44 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171970797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).