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

C30H30F3N3O3 — CID 139350352

IUPAC6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1conc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H30F3N3O3/c1-19-15-39-34-26(19)12-29(17-38-18-29)21-3-2-4-22(11-21)36-14-24-23(27(36)37)9-20(10-25(24)30(31,32)33)13-35-8-7-28(16-35)5-6-28/h2-4,9-11,15H,5-8,12-14,16-18H2,1H3
InChIKeyZBYOPHHZICZXLS-UHFFFAOYSA-N
MW537.58 g/mol
LogP5.66
Rot. Bonds6

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

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350352) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350352
Molecular FormulaC30H30F3N3O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1conc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C30H30F3N3O3/c1-19-15-39-34-26(19)12-29(17-38-18-29)21-3-2-4-22(11-21)36-14-24-23(27(36)37)9-20(10-25(24)30(31,32)33)13-35-8-7-28(16-35)5-6-28/h2-4,9-11,15H,5-8,12-14,16-18H2,1H3
InChIKeyZBYOPHHZICZXLS-UHFFFAOYSA-N
XLogP5.66
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[(4-methyl-1,2-oxazol-3-yl)methyl]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-[(4-methyl-1,2-oxazol-3-yl)methyl]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-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350352) is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[(4-methyl-1,2-oxazol-3-yl)methyl]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-[(4-methyl-1,2-oxazol-3-yl)methyl]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-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1conc1CC1(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-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZBYOPHHZICZXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-19-15-39-34-26(19)12-29(17-38-18-29)21-3-2-4-22(11-21)36-14-24-23(27(36)37)9-20(10-25(24)30(31,32)33)13-35-8-7-28(16-35)5-6-28/h2-4,9-11,15H,5-8,12-14,16-18H2,1H3.
What are the key properties of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 537.58 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).