9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C24H22FN3O3S — CID 11996803

IUPAC9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(-c2ccc3c(c2)CCN(C)C3)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C24H22FN3O3S/c1-27-8-7-12-9-13(3-4-14(12)11-27)18-17(25)10-16-20(22(18)31-2)28(15-5-6-15)24-19(21(16)29)23(30)26-32-24/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,26,30)
InChIKeyOQTCJBUBSYOLNB-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.04
Rot. Bonds3

About 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 11996803) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID11996803
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(-c2ccc3c(c2)CCN(C)C3)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C24H22FN3O3S/c1-27-8-7-12-9-13(3-4-14(12)11-27)18-17(25)10-16-20(22(18)31-2)28(15-5-6-15)24-19(21(16)29)23(30)26-32-24/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,26,30)
InChIKeyOQTCJBUBSYOLNB-UHFFFAOYSA-N
XLogP4.04
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 11996803) is 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is COc1c(-c2ccc3c(c2)CCN(C)C3)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12.
What is the InChIKey of 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is OQTCJBUBSYOLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-27-8-7-12-9-13(3-4-14(12)11-27)18-17(25)10-16-20(22(18)31-2)28(15-5-6-15)24-19(21(16)29)23(30)26-32-24/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,26,30).
What are the key properties of 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 451.52 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 11996803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).