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

C21H23NOS — CID 171971490

IUPAC9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCSc1ccccc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H23NOS/c1-24-21-10-6-5-9-20(21)17-11-18-14-23-15-19(12-17)22(18)13-16-7-3-2-4-8-16/h2-11,18-19H,12-15H2,1H3
InChIKeyVXGMQZRICFHGLS-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.47
Rot. Bonds4

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

9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171971490) has the molecular formula C21H23NOS and a molecular weight of 337.49 g/mol. Its IUPAC name is 9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171971490
Molecular FormulaC21H23NOS
Molecular Weight337.49 g/mol
Exact Mass337.15
IUPAC Name9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCSc1ccccc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H23NOS/c1-24-21-10-6-5-9-20(21)17-11-18-14-23-15-19(12-17)22(18)13-16-7-3-2-4-8-16/h2-11,18-19H,12-15H2,1H3
InChIKeyVXGMQZRICFHGLS-UHFFFAOYSA-N
XLogP4.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-benzyl-7-(2-fluoro-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972962
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
CID 171971779
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-(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-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971489
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
9-benzyl-7-(2-fluoro-4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971074
7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970808
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969791

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171971490) is 9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is CSc1ccccc1C1=CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is VXGMQZRICFHGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS/c1-24-21-10-6-5-9-20(21)17-11-18-14-23-15-19(12-17)22(18)13-16-7-3-2-4-8-16/h2-11,18-19H,12-15H2,1H3.
What are the key properties of 9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 337.49 g/mol, XLogP of 4.47, 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-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171971490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).