8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene

C20H22FNO — CID 173364361

IUPAC8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
SMILESCOc1ccc(C2CCN3CCCc4c(F)ccc2c43)cc1C
InChIInChI=1S/C20H22FNO/c1-13-12-14(5-8-19(13)23-2)15-9-11-22-10-3-4-17-18(21)7-6-16(15)20(17)22/h5-8,12,15H,3-4,9-11H2,1-2H3
InChIKeyBGLJQYQZSLIRJG-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.43
Rot. Bonds2

About 8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene

8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene (PubChem CID 173364361) has the molecular formula C20H22FNO and a molecular weight of 311.40 g/mol. Its IUPAC name is 8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene.

Molecular Properties

Compound Name8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
PubChem CID173364361
Molecular FormulaC20H22FNO
Molecular Weight311.40 g/mol
Exact Mass311.17
IUPAC Name8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
SMILESCOc1ccc(C2CCN3CCCc4c(F)ccc2c43)cc1C
InChIInChI=1S/C20H22FNO/c1-13-12-14(5-8-19(13)23-2)15-9-11-22-10-3-4-17-18(21)7-6-16(15)20(17)22/h5-8,12,15H,3-4,9-11H2,1-2H3
InChIKeyBGLJQYQZSLIRJG-UHFFFAOYSA-N
XLogP4.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The IUPAC name of 8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene (CID 173364361) is 8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene.
What is the SMILES notation for 8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The canonical SMILES for 8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene is COc1ccc(C2CCN3CCCc4c(F)ccc2c43)cc1C.
What is the InChIKey of 8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
The InChIKey is BGLJQYQZSLIRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO/c1-13-12-14(5-8-19(13)23-2)15-9-11-22-10-3-4-17-18(21)7-6-16(15)20(17)22/h5-8,12,15H,3-4,9-11H2,1-2H3.
What are the key properties of 8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene?
8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene has a molecular weight of 311.40 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(4-methoxy-3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene is sourced from PubChem (CID 173364361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).