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

C22H23F2NO2 — CID 171969244

IUPAC9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFC(F)Oc1ccccc1CC1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23F2NO2/c23-22(24)27-21-9-5-4-8-18(21)10-17-11-19-14-26-15-20(12-17)25(19)13-16-6-2-1-3-7-16/h1-9,11,19-20,22H,10,12-15H2
InChIKeySZIKINSQLQXOMJ-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.43
Rot. Bonds6

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

9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171969244) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is 9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171969244
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFC(F)Oc1ccccc1CC1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23F2NO2/c23-22(24)27-21-9-5-4-8-18(21)10-17-11-19-14-26-15-20(12-17)25(19)13-16-6-2-1-3-7-16/h1-9,11,19-20,22H,10,12-15H2
InChIKeySZIKINSQLQXOMJ-UHFFFAOYSA-N
XLogP4.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171969244) is 9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is FC(F)Oc1ccccc1CC1=CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is SZIKINSQLQXOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO2/c23-22(24)27-21-9-5-4-8-18(21)10-17-11-19-14-26-15-20(12-17)25(19)13-16-6-2-1-3-7-16/h1-9,11,19-20,22H,10,12-15H2.
What are the key properties of 9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 371.43 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171969244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).