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

C22H22FN3 — CID 71016782

IUPAC(1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine
SMILESN[C@@H]1C2CC[C@@H]1Cc1cc(-c3cn(-c4ccc(F)cc4)cn3)ccc1C2
InChIInChI=1S/C22H22FN3/c23-19-5-7-20(8-6-19)26-12-21(25-13-26)15-2-1-14-9-16-3-4-17(22(16)24)11-18(14)10-15/h1-2,5-8,10,12-13,16-17,22H,3-4,9,11,24H2/t16?,17-,22-/m1/s1
InChIKeyJOBVDMXOMZECAJ-UVMRWNARSA-N
MW347.44 g/mol
LogP4.13
Rot. Bonds2

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

(1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine (PubChem CID 71016782) has the molecular formula C22H22FN3 and a molecular weight of 347.44 g/mol. Its IUPAC name is (1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine.

Molecular Properties

Compound Name(1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine
PubChem CID71016782
Molecular FormulaC22H22FN3
Molecular Weight347.44 g/mol
Exact Mass347.18
IUPAC Name(1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine
SMILESN[C@@H]1C2CC[C@@H]1Cc1cc(-c3cn(-c4ccc(F)cc4)cn3)ccc1C2
InChIInChI=1S/C22H22FN3/c23-19-5-7-20(8-6-19)26-12-21(25-13-26)15-2-1-14-9-16-3-4-17(22(16)24)11-18(14)10-15/h1-2,5-8,10,12-13,16-17,22H,3-4,9,11,24H2/t16?,17-,22-/m1/s1
InChIKeyJOBVDMXOMZECAJ-UVMRWNARSA-N
XLogP4.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine?
The IUPAC name of (1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine (CID 71016782) is (1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine.
What is the SMILES notation for (1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine?
The canonical SMILES for (1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine is N[C@@H]1C2CC[C@@H]1Cc1cc(-c3cn(-c4ccc(F)cc4)cn3)ccc1C2.
What is the InChIKey of (1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine?
The InChIKey is JOBVDMXOMZECAJ-UVMRWNARSA-N. The full InChI is InChI=1S/C22H22FN3/c23-19-5-7-20(8-6-19)26-12-21(25-13-26)15-2-1-14-9-16-3-4-17(22(16)24)11-18(14)10-15/h1-2,5-8,10,12-13,16-17,22H,3-4,9,11,24H2/t16?,17-,22-/m1/s1.
What are the key properties of (1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine?
(1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine has a molecular weight of 347.44 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-5-[1-(4-fluorophenyl)imidazol-4-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-amine is sourced from PubChem (CID 71016782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).