6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C30H32F3N5O2 — CID 139349855

IUPAC6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(c1nncn1C)C1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H32F3N5O2/c1-19(26-35-34-18-36(26)2)29(16-40-17-29)21-4-3-5-22(12-21)38-14-24-23(27(38)39)10-20(11-25(24)30(31,32)33)13-37-9-8-28(15-37)6-7-28/h3-5,10-12,18-19H,6-9,13-17H2,1-2H3
InChIKeyWXDYZPZIQVUBFQ-UHFFFAOYSA-N
MW551.61 g/mol
LogP5.05
Rot. Bonds6

About 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349855) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349855
Molecular FormulaC30H32F3N5O2
Molecular Weight551.61 g/mol
Exact Mass551.25
IUPAC Name6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(c1nncn1C)C1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H32F3N5O2/c1-19(26-35-34-18-36(26)2)29(16-40-17-29)21-4-3-5-22(12-21)38-14-24-23(27(38)39)10-20(11-25(24)30(31,32)33)13-37-9-8-28(15-37)6-7-28/h3-5,10-12,18-19H,6-9,13-17H2,1-2H3
InChIKeyWXDYZPZIQVUBFQ-UHFFFAOYSA-N
XLogP5.05
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349855) is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(c1nncn1C)C1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is WXDYZPZIQVUBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-19(26-35-34-18-36(26)2)29(16-40-17-29)21-4-3-5-22(12-21)38-14-24-23(27(38)39)10-20(11-25(24)30(31,32)33)13-37-9-8-28(15-37)6-7-28/h3-5,10-12,18-19H,6-9,13-17H2,1-2H3.
What are the key properties of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 551.61 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).