9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one

C26H27F4N3O2 — CID 15980852

IUPAC9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESO=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CCC(F)(F)F)CO3
InChIInChI=1S/C26H27F4N3O2/c27-18-4-5-22-20(12-18)17(14-32-22)2-1-10-33(11-8-26(28,29)30)19-13-21-23(35-15-19)6-3-16-7-9-31-25(34)24(16)21/h3-6,12,14,19,32H,1-2,7-11,13,15H2,(H,31,34)
InChIKeySPGIAGWDWLGCMY-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.78
Rot. Bonds7

About 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one

9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (PubChem CID 15980852) has the molecular formula C26H27F4N3O2 and a molecular weight of 489.51 g/mol. Its IUPAC name is 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.

Molecular Properties

Compound Name9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
PubChem CID15980852
Molecular FormulaC26H27F4N3O2
Molecular Weight489.51 g/mol
Exact Mass489.20
IUPAC Name9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESO=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CCC(F)(F)F)CO3
InChIInChI=1S/C26H27F4N3O2/c27-18-4-5-22-20(12-18)17(14-32-22)2-1-10-33(11-8-26(28,29)30)19-13-21-23(35-15-19)6-3-16-7-9-31-25(34)24(16)21/h3-6,12,14,19,32H,1-2,7-11,13,15H2,(H,31,34)
InChIKeySPGIAGWDWLGCMY-UHFFFAOYSA-N
XLogP4.78
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The IUPAC name of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (CID 15980852) is 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.
What is the SMILES notation for 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The canonical SMILES for 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CCC(F)(F)F)CO3.
What is the InChIKey of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The InChIKey is SPGIAGWDWLGCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O2/c27-18-4-5-22-20(12-18)17(14-32-22)2-1-10-33(11-8-26(28,29)30)19-13-21-23(35-15-19)6-3-16-7-9-31-25(34)24(16)21/h3-6,12,14,19,32H,1-2,7-11,13,15H2,(H,31,34).
What are the key properties of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one has a molecular weight of 489.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is sourced from PubChem (CID 15980852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).