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

C19H19FN2O — CID 171972964

IUPAC9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1cccc(C2=CC3COCC(C2)N3Cc2ccccc2)n1
InChIInChI=1S/C19H19FN2O/c20-19-8-4-7-18(21-19)15-9-16-12-23-13-17(10-15)22(16)11-14-5-2-1-3-6-14/h1-9,16-17H,10-13H2
InChIKeyDEQXCSPWNTVKNE-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.28
Rot. Bonds3

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

9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171972964) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is 9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171972964
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESFc1cccc(C2=CC3COCC(C2)N3Cc2ccccc2)n1
InChIInChI=1S/C19H19FN2O/c20-19-8-4-7-18(21-19)15-9-16-12-23-13-17(10-15)22(16)11-14-5-2-1-3-6-14/h1-9,16-17H,10-13H2
InChIKeyDEQXCSPWNTVKNE-UHFFFAOYSA-N
XLogP3.28
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-7-(2-fluoro-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972962
9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971490
9-benzyl-7-(2-fluoro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971478
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970107
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-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972810
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
CID 171971779
9-benzyl-7-(2,5-dichloro-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971757
9-benzyl-7-(2-fluoro-4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971074
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171972964) is 9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is Fc1cccc(C2=CC3COCC(C2)N3Cc2ccccc2)n1.
What is the InChIKey of 9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is DEQXCSPWNTVKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O/c20-19-8-4-7-18(21-19)15-9-16-12-23-13-17(10-15)22(16)11-14-5-2-1-3-6-14/h1-9,16-17H,10-13H2.
What are the key properties of 9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 310.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171972964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).