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

C23H27NO — CID 171971021

IUPAC9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCC(C)c1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C23H27NO/c1-17(2)19-8-10-20(11-9-19)21-12-22-15-25-16-23(13-21)24(22)14-18-6-4-3-5-7-18/h3-12,17,22-23H,13-16H2,1-2H3
InChIKeyCWZYMBDIXMUOSO-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.87
Rot. Bonds4

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

9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171971021) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171971021
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCC(C)c1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C23H27NO/c1-17(2)19-8-10-20(11-9-19)21-12-22-15-25-16-23(13-21)24(22)14-18-6-4-3-5-7-18/h3-12,17,22-23H,13-16H2,1-2H3
InChIKeyCWZYMBDIXMUOSO-UHFFFAOYSA-N
XLogP4.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
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
9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971489
9-benzyl-7-(2-chloro-6-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971066
N-[3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]acetamide
CID 171970019

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171971021) is 9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is CC(C)c1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is CWZYMBDIXMUOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-17(2)19-8-10-20(11-9-19)21-12-22-15-25-16-23(13-21)24(22)14-18-6-4-3-5-7-18/h3-12,17,22-23H,13-16H2,1-2H3.
What are the key properties of 9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 333.48 g/mol, XLogP of 4.87, 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-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171971021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).