1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

C17H16FN3O — CID 156609983

IUPAC1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCC(=O)N1C2CCC1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C17H16FN3O/c1-10(22)21-13-6-7-16(21)14-9-19-17(20-15(14)8-13)11-2-4-12(18)5-3-11/h2-5,9,13,16H,6-8H2,1H3
InChIKeyTWRDTAQEQFZUNP-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.89
Rot. Bonds1

About 1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (PubChem CID 156609983) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
PubChem CID156609983
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCC(=O)N1C2CCC1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C17H16FN3O/c1-10(22)21-13-6-7-16(21)14-9-19-17(20-15(14)8-13)11-2-4-12(18)5-3-11/h2-5,9,13,16H,6-8H2,1H3
InChIKeyTWRDTAQEQFZUNP-UHFFFAOYSA-N
XLogP2.89
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-{2-[(2,3-Dihydro-1h-Inden-2-Yl)amino]-7,8-Dihydropyrido[4,3-D]pyrimidin-6(5h)-Yl}ethan-1-One
CID 121488120
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
2-[4-(4-Fluorophenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585613
2-[4-(4-Fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585719
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71586584
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone
CID 71586684
1-(3-Fluoro-5-(2-methylpyridin-3-yl)phenyl)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-one
CID 118196651
(R)-1-(3-fluoro-5-(2-methylpyridin-3-yl)phenyl)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-one
CID 118196675
5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine
CID 138501682
1-methyl-6-(3-phenylpiperidin-1-yl)-4-(pyrimidin-4-yl)pyridin-2(1H)-one
CID 53318413
N-benzyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645258
N-[(4-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645259

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The IUPAC name of 1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (CID 156609983) is 1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The canonical SMILES for 1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is CC(=O)N1C2CCC1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of 1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The InChIKey is TWRDTAQEQFZUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-10(22)21-13-6-7-16(21)14-9-19-17(20-15(14)8-13)11-2-4-12(18)5-3-11/h2-5,9,13,16H,6-8H2,1H3.
What are the key properties of 1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone has a molecular weight of 297.33 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is sourced from PubChem (CID 156609983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).