(1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one

C22H19FN2O — CID 58806511

IUPAC(1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one
SMILESO=C1[C@@H]2CC[C@H]1Cc1cc(-c3cn(-c4ccc(F)cc4)cn3)ccc1C2
InChIInChI=1S/C22H19FN2O/c23-19-5-7-20(8-6-19)25-12-21(24-13-25)15-2-1-14-9-16-3-4-17(22(16)26)11-18(14)10-15/h1-2,5-8,10,12-13,16-17H,3-4,9,11H2/t16-,17+/m1/s1
InChIKeyRHYRDJKCZPCZDC-SJORKVTESA-N
MW346.41 g/mol
LogP4.37
Rot. Bonds2

About (1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one

(1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one (PubChem CID 58806511) has the molecular formula C22H19FN2O and a molecular weight of 346.41 g/mol. Its IUPAC name is (1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one.

Molecular Properties

Compound Name(1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one
PubChem CID58806511
Molecular FormulaC22H19FN2O
Molecular Weight346.41 g/mol
Exact Mass346.15
IUPAC Name(1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one
SMILESO=C1[C@@H]2CC[C@H]1Cc1cc(-c3cn(-c4ccc(F)cc4)cn3)ccc1C2
InChIInChI=1S/C22H19FN2O/c23-19-5-7-20(8-6-19)25-12-21(24-13-25)15-2-1-14-9-16-3-4-17(22(16)26)11-18(14)10-15/h1-2,5-8,10,12-13,16-17H,3-4,9,11H2/t16-,17+/m1/s1
InChIKeyRHYRDJKCZPCZDC-SJORKVTESA-N
XLogP4.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one?
The IUPAC name of (1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one (CID 58806511) is (1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one.
What is the SMILES notation for (1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one?
The canonical SMILES for (1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one is O=C1[C@@H]2CC[C@H]1Cc1cc(-c3cn(-c4ccc(F)cc4)cn3)ccc1C2.
What is the InChIKey of (1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one?
The InChIKey is RHYRDJKCZPCZDC-SJORKVTESA-N. The full InChI is InChI=1S/C22H19FN2O/c23-19-5-7-20(8-6-19)25-12-21(24-13-25)15-2-1-14-9-16-3-4-17(22(16)26)11-18(14)10-15/h1-2,5-8,10,12-13,16-17H,3-4,9,11H2/t16-,17+/m1/s1.
What are the key properties of (1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one?
(1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one has a molecular weight of 346.41 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one is sourced from PubChem (CID 58806511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).