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

C27H29F2N3O2 — CID 15980854

IUPAC9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESO=C1NCCc2cc(F)c3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIInChI=1S/C27H29F2N3O2/c28-19-5-6-24-21(11-19)18(13-31-24)2-1-9-32(14-16-3-4-16)20-12-22-25-17(7-8-30-27(25)33)10-23(29)26(22)34-15-20/h5-6,10-11,13,16,20,31H,1-4,7-9,12,14-15H2,(H,30,33)
InChIKeySBPGNMNSCJJZOE-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.38
Rot. Bonds7

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

9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (PubChem CID 15980854) has the molecular formula C27H29F2N3O2 and a molecular weight of 465.54 g/mol. Its IUPAC name is 9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.

Molecular Properties

Compound Name9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
PubChem CID15980854
Molecular FormulaC27H29F2N3O2
Molecular Weight465.54 g/mol
Exact Mass465.22
IUPAC Name9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESO=C1NCCc2cc(F)c3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIInChI=1S/C27H29F2N3O2/c28-19-5-6-24-21(11-19)18(13-31-24)2-1-9-32(14-16-3-4-16)20-12-22-25-17(7-8-30-27(25)33)10-23(29)26(22)34-15-20/h5-6,10-11,13,16,20,31H,1-4,7-9,12,14-15H2,(H,30,33)
InChIKeySBPGNMNSCJJZOE-UHFFFAOYSA-N
XLogP4.38
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
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-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The IUPAC name of 9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (CID 15980854) is 9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.
What is the SMILES notation for 9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The canonical SMILES for 9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is O=C1NCCc2cc(F)c3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3.
What is the InChIKey of 9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The InChIKey is SBPGNMNSCJJZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O2/c28-19-5-6-24-21(11-19)18(13-31-24)2-1-9-32(14-16-3-4-16)20-12-22-25-17(7-8-30-27(25)33)10-23(29)26(22)34-15-20/h5-6,10-11,13,16,20,31H,1-4,7-9,12,14-15H2,(H,30,33).
What are the key properties of 9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one has a molecular weight of 465.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is sourced from PubChem (CID 15980854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).