tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate

C23H19ClFN5O3 — CID 172525219

IUPACtert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate
SMILESCn1cnc2c(=O)n(-c3cccc4c3cnn4C(=O)OC(C)(C)C)c3cc(Cl)c(F)cc3c21
InChIInChI=1S/C23H19ClFN5O3/c1-23(2,3)33-22(32)30-17-7-5-6-16(13(17)10-27-30)29-18-9-14(24)15(25)8-12(18)20-19(21(29)31)26-11-28(20)4/h5-11H,1-4H3
InChIKeyIXYIQTGSQHDYQY-UHFFFAOYSA-N
MW467.89 g/mol
LogP4.80
Rot. Bonds1

About tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate

tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate (PubChem CID 172525219) has the molecular formula C23H19ClFN5O3 and a molecular weight of 467.89 g/mol. Its IUPAC name is tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate
PubChem CID172525219
Molecular FormulaC23H19ClFN5O3
Molecular Weight467.89 g/mol
Exact Mass467.12
IUPAC Nametert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate
SMILESCn1cnc2c(=O)n(-c3cccc4c3cnn4C(=O)OC(C)(C)C)c3cc(Cl)c(F)cc3c21
InChIInChI=1S/C23H19ClFN5O3/c1-23(2,3)33-22(32)30-17-7-5-6-16(13(17)10-27-30)29-18-9-14(24)15(25)8-12(18)20-19(21(29)31)26-11-28(20)4/h5-11H,1-4H3
InChIKeyIXYIQTGSQHDYQY-UHFFFAOYSA-N
XLogP4.80
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate (CID 172525219) is tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate is Cn1cnc2c(=O)n(-c3cccc4c3cnn4C(=O)OC(C)(C)C)c3cc(Cl)c(F)cc3c21.
What is the InChIKey of tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate?
The InChIKey is IXYIQTGSQHDYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3/c1-23(2,3)33-22(32)30-17-7-5-6-16(13(17)10-27-30)29-18-9-14(24)15(25)8-12(18)20-19(21(29)31)26-11-28(20)4/h5-11H,1-4H3.
What are the key properties of tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate?
tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate has a molecular weight of 467.89 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate is sourced from PubChem (CID 172525219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).