9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C22H25NO — CID 171971558

IUPAC9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCCc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C22H25NO/c1-2-17-8-10-19(11-9-17)20-12-21-15-24-16-22(13-20)23(21)14-18-6-4-3-5-7-18/h3-12,21-22H,2,13-16H2,1H3
InChIKeyKIRVQUPPLYYRSL-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.31
Rot. Bonds4

About 9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171971558) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171971558
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCCc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C22H25NO/c1-2-17-8-10-19(11-9-17)20-12-21-15-24-16-22(13-20)23(21)14-18-6-4-3-5-7-18/h3-12,21-22H,2,13-16H2,1H3
InChIKeyKIRVQUPPLYYRSL-UHFFFAOYSA-N
XLogP4.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-(furan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974416
9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972810
9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171967453
9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971490
9-benzyl-7-but-2-en-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975060
9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969152
9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969606
N-[3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]acetamide
CID 171970019
9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970797

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171971558) is 9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is CCc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is KIRVQUPPLYYRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-2-17-8-10-19(11-9-17)20-12-21-15-24-16-22(13-20)23(21)14-18-6-4-3-5-7-18/h3-12,21-22H,2,13-16H2,1H3.
What are the key properties of 9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 319.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171971558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).