9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C24H29NO — CID 171969645

IUPAC9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCC(C)Cc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C24H29NO/c1-18(2)12-19-8-10-21(11-9-19)22-13-23-16-26-17-24(14-22)25(23)15-20-6-4-3-5-7-20/h3-11,13,18,23-24H,12,14-17H2,1-2H3
InChIKeyAMUDWIXPHWOXSL-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.94
Rot. Bonds5

About 9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171969645) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is 9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171969645
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCC(C)Cc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C24H29NO/c1-18(2)12-19-8-10-21(11-9-19)22-13-23-16-26-17-24(14-22)25(23)15-20-6-4-3-5-7-20/h3-11,13,18,23-24H,12,14-17H2,1-2H3
InChIKeyAMUDWIXPHWOXSL-UHFFFAOYSA-N
XLogP4.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
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-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971490
9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171967453
9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969606
9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969152
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
9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972964

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171969645) is 9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is CC(C)Cc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is AMUDWIXPHWOXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO/c1-18(2)12-19-8-10-21(11-9-19)22-13-23-16-26-17-24(14-22)25(23)15-20-6-4-3-5-7-20/h3-11,13,18,23-24H,12,14-17H2,1-2H3.
What are the key properties of 9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 347.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171969645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).