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

C27H32FN3O2 — CID 15980807

IUPAC9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESCC(C)CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIInChI=1S/C27H32FN3O2/c1-17(2)15-31(11-3-4-19-14-30-24-7-6-20(28)12-22(19)24)21-13-23-25(33-16-21)8-5-18-9-10-29-27(32)26(18)23/h5-8,12,14,17,21,30H,3-4,9-11,13,15-16H2,1-2H3,(H,29,32)
InChIKeyGVRZRZLXJQOUEQ-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.49
Rot. Bonds7

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

9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (PubChem CID 15980807) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)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-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
PubChem CID15980807
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESCC(C)CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIInChI=1S/C27H32FN3O2/c1-17(2)15-31(11-3-4-19-14-30-24-7-6-20(28)12-22(19)24)21-13-23-25(33-16-21)8-5-18-9-10-29-27(32)26(18)23/h5-8,12,14,17,21,30H,3-4,9-11,13,15-16H2,1-2H3,(H,29,32)
InChIKeyGVRZRZLXJQOUEQ-UHFFFAOYSA-N
XLogP4.49
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)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-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (CID 15980807) is 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)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-(2-methylpropyl)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-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is CC(C)CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3.
What is the InChIKey of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The InChIKey is GVRZRZLXJQOUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-17(2)15-31(11-3-4-19-14-30-24-7-6-20(28)12-22(19)24)21-13-23-25(33-16-21)8-5-18-9-10-29-27(32)26(18)23/h5-8,12,14,17,21,30H,3-4,9-11,13,15-16H2,1-2H3,(H,29,32).
What are the key properties of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one has a molecular weight of 449.57 g/mol, XLogP of 4.49, 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-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is sourced from PubChem (CID 15980807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).