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

C21H22FNO — CID 171971473

IUPAC9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1ccccc1CC1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22FNO/c22-21-9-5-4-8-18(21)10-17-11-19-14-24-15-20(12-17)23(19)13-16-6-2-1-3-7-16/h1-9,11,19-20H,10,12-15H2
InChIKeyBRBAAVYYIYMDPF-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.97
Rot. Bonds4

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

9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171971473) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is 9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171971473
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Name9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1ccccc1CC1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22FNO/c22-21-9-5-4-8-18(21)10-17-11-19-14-24-15-20(12-17)23(19)13-16-6-2-1-3-7-16/h1-9,11,19-20H,10,12-15H2
InChIKeyBRBAAVYYIYMDPF-UHFFFAOYSA-N
XLogP3.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171971473) is 9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is Fc1ccccc1CC1=CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is BRBAAVYYIYMDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO/c22-21-9-5-4-8-18(21)10-17-11-19-14-24-15-20(12-17)23(19)13-16-6-2-1-3-7-16/h1-9,11,19-20H,10,12-15H2.
What are the key properties of 9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 323.41 g/mol, XLogP of 3.97, 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-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171971473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).