3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine

C18H15F2N5 — CID 135152909

IUPAC3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine
SMILESCc1cccc2c1C(F)(F)C(C)(C)N=C2c1nnc2cccnc2n1
InChIInChI=1S/C18H15F2N5/c1-10-6-4-7-11-13(10)18(19,20)17(2,3)23-14(11)16-22-15-12(24-25-16)8-5-9-21-15/h4-9H,1-3H3
InChIKeyZMVWUHDHVGNRIM-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.45
Rot. Bonds1

About 3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine

3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine (PubChem CID 135152909) has the molecular formula C18H15F2N5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine.

Molecular Properties

Compound Name3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine
PubChem CID135152909
Molecular FormulaC18H15F2N5
Molecular Weight339.35 g/mol
Exact Mass339.13
IUPAC Name3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine
SMILESCc1cccc2c1C(F)(F)C(C)(C)N=C2c1nnc2cccnc2n1
InChIInChI=1S/C18H15F2N5/c1-10-6-4-7-11-13(10)18(19,20)17(2,3)23-14(11)16-22-15-12(24-25-16)8-5-9-21-15/h4-9H,1-3H3
InChIKeyZMVWUHDHVGNRIM-UHFFFAOYSA-N
XLogP3.45
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine with MolForge

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Related Compounds

3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine
CID 135152942
3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
CID 135153104
3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine
CID 135152599
3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine
CID 135152953
3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135153031
3,6-bis(2-methylphenyl)-1,2,4,5-tetrazine;ethane
CID 145320903
phenazine;pyrido[3,2-b]quinoxaline
CID 134346125
ethane;6,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
CID 145351041
9,9-dimethylfluorene;ethane;quinoline
CID 159714824
N-(2-methylphenyl)pyrido[2,3-b]pyrazin-3-amine
CID 141174857
2-[3-methyl-2-(trifluoromethyl)phenyl]pyrimidine
CID 91496892
12,12-dimethyl-3,5,10,14,19,21-hexazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15(20),16,18-decaene
CID 164705452

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine?
The IUPAC name of 3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine (CID 135152909) is 3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine.
What is the SMILES notation for 3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine?
The canonical SMILES for 3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine is Cc1cccc2c1C(F)(F)C(C)(C)N=C2c1nnc2cccnc2n1.
What is the InChIKey of 3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine?
The InChIKey is ZMVWUHDHVGNRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5/c1-10-6-4-7-11-13(10)18(19,20)17(2,3)23-14(11)16-22-15-12(24-25-16)8-5-9-21-15/h4-9H,1-3H3.
What are the key properties of 3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine?
3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine has a molecular weight of 339.35 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine is sourced from PubChem (CID 135152909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).