6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C21H18FN3O — CID 58255389

IUPAC6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3ccccc3F)n3ccnc3)cc3c2N1CC3
InChIInChI=1S/C21H18FN3O/c22-18-4-2-1-3-17(18)21(24-10-8-23-13-24)16-11-14-5-6-19(26)25-9-7-15(12-16)20(14)25/h1-4,8,10-13,21H,5-7,9H2
InChIKeyNHDZFIXJLJTCML-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.50
Rot. Bonds3

About 6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 58255389) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID58255389
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(C(c3ccccc3F)n3ccnc3)cc3c2N1CC3
InChIInChI=1S/C21H18FN3O/c22-18-4-2-1-3-17(18)21(24-10-8-23-13-24)16-11-14-5-6-19(26)25-9-7-15(12-16)20(14)25/h1-4,8,10-13,21H,5-7,9H2
InChIKeyNHDZFIXJLJTCML-UHFFFAOYSA-N
XLogP3.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 58255389) is 6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(C(c3ccccc3F)n3ccnc3)cc3c2N1CC3.
What is the InChIKey of 6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is NHDZFIXJLJTCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c22-18-4-2-1-3-17(18)21(24-10-8-23-13-24)16-11-14-5-6-19(26)25-9-7-15(12-16)20(14)25/h1-4,8,10-13,21H,5-7,9H2.
What are the key properties of 6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 347.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 58255389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).