9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C21H22ClNO — CID 171971489

IUPAC9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCc1ccc(Cl)cc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22ClNO/c1-15-7-8-18(22)11-21(15)17-9-19-13-24-14-20(10-17)23(19)12-16-5-3-2-4-6-16/h2-9,11,19-20H,10,12-14H2,1H3
InChIKeyIEKDJZXSMRGMDT-UHFFFAOYSA-N
MW339.87 g/mol
LogP4.71
Rot. Bonds3

About 9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171971489) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is 9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171971489
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC Name9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCc1ccc(Cl)cc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22ClNO/c1-15-7-8-18(22)11-21(15)17-9-19-13-24-14-20(10-17)23(19)12-16-5-3-2-4-6-16/h2-9,11,19-20H,10,12-14H2,1H3
InChIKeyIEKDJZXSMRGMDT-UHFFFAOYSA-N
XLogP4.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile
CID 171971243
9-benzyl-7-(2-fluoro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971478
9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969791
9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971059
9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971490
9-benzyl-7-(2,5-dichloro-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971757
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021
9-benzyl-7-(2-fluoro-4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971074
9-benzyl-3-(4-chloro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971662
9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972981
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
CID 171971779

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171971489) is 9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is Cc1ccc(Cl)cc1C1=CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is IEKDJZXSMRGMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO/c1-15-7-8-18(22)11-21(15)17-9-19-13-24-14-20(10-17)23(19)12-16-5-3-2-4-6-16/h2-9,11,19-20H,10,12-14H2,1H3.
What are the key properties of 9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 339.87 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171971489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).