5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

C22H17FN4O2S — CID 16906230

IUPAC5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nc2c(=O)n(CC(=O)N3CCc4ccccc43)nc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C22H17FN4O2S/c1-13-24-20-21(30-13)19(15-6-8-16(23)9-7-15)25-27(22(20)29)12-18(28)26-11-10-14-4-2-3-5-17(14)26/h2-9H,10-12H2,1H3
InChIKeyWMOBMQPVYKUFFR-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.56
Rot. Bonds3

About 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 16906230) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID16906230
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nc2c(=O)n(CC(=O)N3CCc4ccccc43)nc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C22H17FN4O2S/c1-13-24-20-21(30-13)19(15-6-8-16(23)9-7-15)25-27(22(20)29)12-18(28)26-11-10-14-4-2-3-5-17(14)26/h2-9H,10-12H2,1H3
InChIKeyWMOBMQPVYKUFFR-UHFFFAOYSA-N
XLogP3.56
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 16906230) is 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is Cc1nc2c(=O)n(CC(=O)N3CCc4ccccc43)nc(-c3ccc(F)cc3)c2s1.
What is the InChIKey of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is WMOBMQPVYKUFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-13-24-20-21(30-13)19(15-6-8-16(23)9-7-15)25-27(22(20)29)12-18(28)26-11-10-14-4-2-3-5-17(14)26/h2-9H,10-12H2,1H3.
What are the key properties of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 420.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 16906230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).