cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

C22H24FN3O — CID 110196735

IUPACcyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESO=C(C1CCCCC1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C22H24FN3O/c23-16-8-6-14(7-9-16)21-24-13-18-19(25-21)12-17-10-11-20(18)26(17)22(27)15-4-2-1-3-5-15/h6-9,13,15,17,20H,1-5,10-12H2/t17-,20+/m0/s1
InChIKeyZLCNAHBASBTGNW-FXAWDEMLSA-N
MW365.45 g/mol
LogP4.45
Rot. Bonds2

About cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (PubChem CID 110196735) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
PubChem CID110196735
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Namecyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESO=C(C1CCCCC1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C22H24FN3O/c23-16-8-6-14(7-9-16)21-24-13-18-19(25-21)12-17-10-11-20(18)26(17)22(27)15-4-2-1-3-5-15/h6-9,13,15,17,20H,1-5,10-12H2/t17-,20+/m0/s1
InChIKeyZLCNAHBASBTGNW-FXAWDEMLSA-N
XLogP4.45
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The IUPAC name of cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (CID 110196735) is cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.
What is the SMILES notation for cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The canonical SMILES for cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is O=C(C1CCCCC1)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The InChIKey is ZLCNAHBASBTGNW-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H24FN3O/c23-16-8-6-14(7-9-16)21-24-13-18-19(25-21)12-17-10-11-20(18)26(17)22(27)15-4-2-1-3-5-15/h6-9,13,15,17,20H,1-5,10-12H2/t17-,20+/m0/s1.
What are the key properties of cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone has a molecular weight of 365.45 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 110196735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).