ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate

C22H22F6N2O7S — CID 142409226

IUPACethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc1CN2C(C)(C)CC
InChIInChI=1S/C22H22F6N2O7S/c1-5-20(3,4)30-10-12-7-18(37-38(33,34)22(26,27)28)17(36-21(23,24)25)8-13(12)15-9-16(31)14(11-29(15)30)19(32)35-6-2/h7-9,11H,5-6,10H2,1-4H3
InChIKeyVIHZZGQMBHAJJL-UHFFFAOYSA-N
MW572.48 g/mol
LogP4.46
Rot. Bonds7

About ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate

ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate (PubChem CID 142409226) has the molecular formula C22H22F6N2O7S and a molecular weight of 572.48 g/mol. Its IUPAC name is ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate
PubChem CID142409226
Molecular FormulaC22H22F6N2O7S
Molecular Weight572.48 g/mol
Exact Mass572.11
IUPAC Nameethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc1CN2C(C)(C)CC
InChIInChI=1S/C22H22F6N2O7S/c1-5-20(3,4)30-10-12-7-18(37-38(33,34)22(26,27)28)17(36-21(23,24)25)8-13(12)15-9-16(31)14(11-29(15)30)19(32)35-6-2/h7-9,11H,5-6,10H2,1-4H3
InChIKeyVIHZZGQMBHAJJL-UHFFFAOYSA-N
XLogP4.46
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 135296934
ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 142409234
10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 135296977
ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135314323
6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 134223945
ethyl 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-(2,2,2-trifluoroethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301645
ethyl 6-tert-butyl-9-(4-hydroxybut-2-ynoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252023
ethyl 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135314034
ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134224029
ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301617
ethyl 6-ethyl-9-hydroxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251974
ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 118430804

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The IUPAC name of ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate (CID 142409226) is ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc1CN2C(C)(C)CC.
What is the InChIKey of ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The InChIKey is VIHZZGQMBHAJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O7S/c1-5-20(3,4)30-10-12-7-18(37-38(33,34)22(26,27)28)17(36-21(23,24)25)8-13(12)15-9-16(31)14(11-29(15)30)19(32)35-6-2/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate has a molecular weight of 572.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate is sourced from PubChem (CID 142409226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).