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

C27H30FN3O2 — CID 15980809

IUPAC9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESO=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3
InChIInChI=1S/C27H30FN3O2/c28-19-7-8-24-22(13-19)18(15-30-24)3-2-12-31(20-4-1-5-20)21-14-23-25(33-16-21)9-6-17-10-11-29-27(32)26(17)23/h6-9,13,15,20-21,30H,1-5,10-12,14,16H2,(H,29,32)
InChIKeyVJOZSFVCVHBZFS-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.38
Rot. Bonds6

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

9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (PubChem CID 15980809) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.

Molecular Properties

Compound Name9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
PubChem CID15980809
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESO=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3
InChIInChI=1S/C27H30FN3O2/c28-19-7-8-24-22(13-19)18(15-30-24)3-2-12-31(20-4-1-5-20)21-14-23-25(33-16-21)9-6-17-10-11-29-27(32)26(17)23/h6-9,13,15,20-21,30H,1-5,10-12,14,16H2,(H,29,32)
InChIKeyVJOZSFVCVHBZFS-UHFFFAOYSA-N
XLogP4.38
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The IUPAC name of 9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (CID 15980809) is 9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.
What is the SMILES notation for 9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The canonical SMILES for 9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]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)C1CCC1)CO3.
What is the InChIKey of 9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The InChIKey is VJOZSFVCVHBZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-19-7-8-24-22(13-19)18(15-30-24)3-2-12-31(20-4-1-5-20)21-14-23-25(33-16-21)9-6-17-10-11-29-27(32)26(17)23/h6-9,13,15,20-21,30H,1-5,10-12,14,16H2,(H,29,32).
What are the key properties of 9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one has a molecular weight of 447.55 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is sourced from PubChem (CID 15980809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).