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

C23H23F2N3O2 — CID 15980853

IUPAC6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESO=C1NCCc2cc(F)c3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3
InChIInChI=1S/C23H23F2N3O2/c24-15-3-4-20-17(9-15)14(11-28-20)2-1-6-26-16-10-18-21-13(5-7-27-23(21)29)8-19(25)22(18)30-12-16/h3-4,8-9,11,16,26,28H,1-2,5-7,10,12H2,(H,27,29)
InChIKeyNFJKAVIMGUBTOG-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.26
Rot. Bonds5

About 6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one

6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (PubChem CID 15980853) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.

Molecular Properties

Compound Name6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
PubChem CID15980853
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Name6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESO=C1NCCc2cc(F)c3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3
InChIInChI=1S/C23H23F2N3O2/c24-15-3-4-20-17(9-15)14(11-28-20)2-1-6-26-16-10-18-21-13(5-7-27-23(21)29)8-19(25)22(18)30-12-16/h3-4,8-9,11,16,26,28H,1-2,5-7,10,12H2,(H,27,29)
InChIKeyNFJKAVIMGUBTOG-UHFFFAOYSA-N
XLogP3.26
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The IUPAC name of 6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (CID 15980853) is 6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.
What is the SMILES notation for 6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The canonical SMILES for 6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is O=C1NCCc2cc(F)c3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3.
What is the InChIKey of 6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The InChIKey is NFJKAVIMGUBTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c24-15-3-4-20-17(9-15)14(11-28-20)2-1-6-26-16-10-18-21-13(5-7-27-23(21)29)8-19(25)22(18)30-12-16/h3-4,8-9,11,16,26,28H,1-2,5-7,10,12H2,(H,27,29).
What are the key properties of 6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one has a molecular weight of 411.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-9-[3-(5-fluoro-1H-indol-3-yl)propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is sourced from PubChem (CID 15980853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).