tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate

C20H23ClN4O4 — CID 86642085

IUPACtert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate
SMILESCOc1ccc(-c2nn3c(C)cc(NC(=O)OC(C)(C)C)c3c(=O)n2C)c(Cl)c1
InChIInChI=1S/C20H23ClN4O4/c1-11-9-15(22-19(27)29-20(2,3)4)16-18(26)24(5)17(23-25(11)16)13-8-7-12(28-6)10-14(13)21/h7-10H,1-6H3,(H,22,27)
InChIKeyGLSLFQOBHSTEBJ-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate

tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate (PubChem CID 86642085) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate
PubChem CID86642085
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Nametert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate
SMILESCOc1ccc(-c2nn3c(C)cc(NC(=O)OC(C)(C)C)c3c(=O)n2C)c(Cl)c1
InChIInChI=1S/C20H23ClN4O4/c1-11-9-15(22-19(27)29-20(2,3)4)16-18(26)24(5)17(23-25(11)16)13-8-7-12(28-6)10-14(13)21/h7-10H,1-6H3,(H,22,27)
InChIKeyGLSLFQOBHSTEBJ-UHFFFAOYSA-N
XLogP4.02
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate (CID 86642085) is tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate is COc1ccc(-c2nn3c(C)cc(NC(=O)OC(C)(C)C)c3c(=O)n2C)c(Cl)c1.
What is the InChIKey of tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate?
The InChIKey is GLSLFQOBHSTEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-11-9-15(22-19(27)29-20(2,3)4)16-18(26)24(5)17(23-25(11)16)13-8-7-12(28-6)10-14(13)21/h7-10H,1-6H3,(H,22,27).
What are the key properties of tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate?
tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate has a molecular weight of 418.88 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-5-yl]carbamate is sourced from PubChem (CID 86642085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).