2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

C18H18FN3O2 — CID 110196619

IUPAC2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)COc1ccc(F)cc1
InChIInChI=1S/C18H18FN3O2/c1-11-20-9-15-16(21-11)8-13-4-7-17(15)22(13)18(23)10-24-14-5-2-12(19)3-6-14/h2-3,5-6,9,13,17H,4,7-8,10H2,1H3/t13-,17+/m0/s1
InChIKeyZAAXXQFFMJSMDQ-SUMWQHHRSA-N
MW327.36 g/mol
LogP2.59
Rot. Bonds3

About 2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (PubChem CID 110196619) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
PubChem CID110196619
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)COc1ccc(F)cc1
InChIInChI=1S/C18H18FN3O2/c1-11-20-9-15-16(21-11)8-13-4-7-17(15)22(13)18(23)10-24-14-5-2-12(19)3-6-14/h2-3,5-6,9,13,17H,4,7-8,10H2,1H3/t13-,17+/m0/s1
InChIKeyZAAXXQFFMJSMDQ-SUMWQHHRSA-N
XLogP2.59
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (CID 110196619) is 2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is Cc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)COc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The InChIKey is ZAAXXQFFMJSMDQ-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-11-20-9-15-16(21-11)8-13-4-7-17(15)22(13)18(23)10-24-14-5-2-12(19)3-6-14/h2-3,5-6,9,13,17H,4,7-8,10H2,1H3/t13-,17+/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone has a molecular weight of 327.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is sourced from PubChem (CID 110196619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).