9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C21H18F5NO — CID 171968218

IUPAC9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1c(F)c(F)c(CC2=CC3COCC(C2)N3Cc2ccccc2)c(F)c1F
InChIInChI=1S/C21H18F5NO/c22-17-16(18(23)20(25)21(26)19(17)24)8-13-6-14-10-28-11-15(7-13)27(14)9-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2
InChIKeyKNBJEVBAQKKNIE-UHFFFAOYSA-N
MW395.37 g/mol
LogP4.52
Rot. Bonds4

About 9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene

9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171968218) has the molecular formula C21H18F5NO and a molecular weight of 395.37 g/mol. Its IUPAC name is 9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171968218
Molecular FormulaC21H18F5NO
Molecular Weight395.37 g/mol
Exact Mass395.13
IUPAC Name9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1c(F)c(F)c(CC2=CC3COCC(C2)N3Cc2ccccc2)c(F)c1F
InChIInChI=1S/C21H18F5NO/c22-17-16(18(23)20(25)21(26)19(17)24)8-13-6-14-10-28-11-15(7-13)27(14)9-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2
InChIKeyKNBJEVBAQKKNIE-UHFFFAOYSA-N
XLogP4.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971028
9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971473
9-benzyl-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968220
9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969244
9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974375
9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975062
9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972964
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-(2-fluoro-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972962
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
9-benzyl-7-(furan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974416
9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971490

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171968218) is 9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is Fc1c(F)c(F)c(CC2=CC3COCC(C2)N3Cc2ccccc2)c(F)c1F.
What is the InChIKey of 9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is KNBJEVBAQKKNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5NO/c22-17-16(18(23)20(25)21(26)19(17)24)8-13-6-14-10-28-11-15(7-13)27(14)9-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2.
What are the key properties of 9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 395.37 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171968218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).