5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole

C22H22N2O — CID 171970818

IUPAC5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole
SMILESC1=C(c2ccc3ocnc3c2)CC2CCCC1N2Cc1ccccc1
InChIInChI=1S/C22H22N2O/c1-2-5-16(6-3-1)14-24-19-7-4-8-20(24)12-18(11-19)17-9-10-22-21(13-17)23-15-25-22/h1-3,5-6,9-11,13,15,19-20H,4,7-8,12,14H2
InChIKeySOHISJYBZNGSQV-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.04
Rot. Bonds3

About 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole

5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole (PubChem CID 171970818) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole
PubChem CID171970818
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole
SMILESC1=C(c2ccc3ocnc3c2)CC2CCCC1N2Cc1ccccc1
InChIInChI=1S/C22H22N2O/c1-2-5-16(6-3-1)14-24-19-7-4-8-20(24)12-18(11-19)17-9-10-22-21(13-17)23-15-25-22/h1-3,5-6,9-11,13,15,19-20H,4,7-8,12,14H2
InChIKeySOHISJYBZNGSQV-UHFFFAOYSA-N
XLogP5.04
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]methanol
CID 171971550
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-N,N-dimethylpyrimidin-2-amine
CID 171971381
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid
CID 171969656
8-benzyl-3-dibenzofuran-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 171968586
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
6-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoline
CID 171970824
1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone
CID 171971045
4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzamide
CID 171971254
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971649
8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile
CID 171970037
8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973277

Frequently Asked Questions

What is the IUPAC name of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole?
The IUPAC name of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole (CID 171970818) is 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole?
The canonical SMILES for 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole is C1=C(c2ccc3ocnc3c2)CC2CCCC1N2Cc1ccccc1.
What is the InChIKey of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole?
The InChIKey is SOHISJYBZNGSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-2-5-16(6-3-1)14-24-19-7-4-8-20(24)12-18(11-19)17-9-10-22-21(13-17)23-15-25-22/h1-3,5-6,9-11,13,15,19-20H,4,7-8,12,14H2.
What are the key properties of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole?
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole has a molecular weight of 330.43 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 171970818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).