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

C21H22ClNO2 — CID 171971059

IUPAC9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1ccc(Cl)c(C2=CC3COCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C21H22ClNO2/c1-24-19-7-8-21(22)20(11-19)16-9-17-13-25-14-18(10-16)23(17)12-15-5-3-2-4-6-15/h2-9,11,17-18H,10,12-14H2,1H3
InChIKeyBOHNFUCNWZWSAB-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.41
Rot. Bonds4

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

9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171971059) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171971059
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCOc1ccc(Cl)c(C2=CC3COCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C21H22ClNO2/c1-24-19-7-8-21(22)20(11-19)16-9-17-13-25-14-18(10-16)23(17)12-15-5-3-2-4-6-15/h2-9,11,17-18H,10,12-14H2,1H3
InChIKeyBOHNFUCNWZWSAB-UHFFFAOYSA-N
XLogP4.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-benzyl-7-(2-fluoro-4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971074
9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969791
9-benzyl-7-(2,5-dichloro-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971757
9-benzyl-7-(2-chloro-6-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971066
9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971489
9-benzyl-7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968241
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-(2-fluoro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971478
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021
9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969152
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171971059) is 9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is COc1ccc(Cl)c(C2=CC3COCC(C2)N3Cc2ccccc2)c1.
What is the InChIKey of 9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is BOHNFUCNWZWSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-24-19-7-8-21(22)20(11-19)16-9-17-13-25-14-18(10-16)23(17)12-15-5-3-2-4-6-15/h2-9,11,17-18H,10,12-14H2,1H3.
What are the key properties of 9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 355.87 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171971059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).