9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C30H26FN3O2S — CID 159035467

IUPAC9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESO=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4c(c3)CCNC4CCc3ccccc3)cc1n2C1CC1
InChIInChI=1S/C30H26FN3O2S/c31-24-15-23-26(34(20-8-9-20)30-27(28(23)35)29(36)33-37-30)16-22(24)18-7-10-21-19(14-18)12-13-32-25(21)11-6-17-4-2-1-3-5-17/h1-5,7,10,14-16,20,25,32H,6,8-9,11-13H2,(H,33,36)
InChIKeyJVKCJJAAYDZFDG-UHFFFAOYSA-N
MW511.62 g/mol
LogP5.87
Rot. Bonds5

About 9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 159035467) has the molecular formula C30H26FN3O2S and a molecular weight of 511.62 g/mol. Its IUPAC name is 9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID159035467
Molecular FormulaC30H26FN3O2S
Molecular Weight511.62 g/mol
Exact Mass511.17
IUPAC Name9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESO=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4c(c3)CCNC4CCc3ccccc3)cc1n2C1CC1
InChIInChI=1S/C30H26FN3O2S/c31-24-15-23-26(34(20-8-9-20)30-27(28(23)35)29(36)33-37-30)16-22(24)18-7-10-21-19(14-18)12-13-32-25(21)11-6-17-4-2-1-3-5-17/h1-5,7,10,14-16,20,25,32H,6,8-9,11-13H2,(H,33,36)
InChIKeyJVKCJJAAYDZFDG-UHFFFAOYSA-N
XLogP5.87
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-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-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 159035467) is 9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4c(c3)CCNC4CCc3ccccc3)cc1n2C1CC1.
What is the InChIKey of 9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is JVKCJJAAYDZFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O2S/c31-24-15-23-26(34(20-8-9-20)30-27(28(23)35)29(36)33-37-30)16-22(24)18-7-10-21-19(14-18)12-13-32-25(21)11-6-17-4-2-1-3-5-17/h1-5,7,10,14-16,20,25,32H,6,8-9,11-13H2,(H,33,36).
What are the key properties of 9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 511.62 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 159035467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).