2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C29H30F3N5O3 — CID 139349619

IUPAC2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC56COC6)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C29H30F3N5O3/c1-35-18-33-34-25(35)11-27(14-39-15-27)20-4-2-5-21(10-20)37-13-23-22(26(37)38)8-19(9-24(23)29(30,31)32)12-36-7-3-6-28(36)16-40-17-28/h2,4-5,8-10,18H,3,6-7,11-17H2,1H3
InChIKeyJSSCATUPXQJFEW-UHFFFAOYSA-N
MW553.59 g/mol
LogP3.87
Rot. Bonds6

About 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349619) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349619
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Name2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC56COC6)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C29H30F3N5O3/c1-35-18-33-34-25(35)11-27(14-39-15-27)20-4-2-5-21(10-20)37-13-23-22(26(37)38)8-19(9-24(23)29(30,31)32)12-36-7-3-6-28(36)16-40-17-28/h2,4-5,8-10,18H,3,6-7,11-17H2,1H3
InChIKeyJSSCATUPXQJFEW-UHFFFAOYSA-N
XLogP3.87
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349619) is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC56COC6)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is JSSCATUPXQJFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-35-18-33-34-25(35)11-27(14-39-15-27)20-4-2-5-21(10-20)37-13-23-22(26(37)38)8-19(9-24(23)29(30,31)32)12-36-7-3-6-28(36)16-40-17-28/h2,4-5,8-10,18H,3,6-7,11-17H2,1H3.
What are the key properties of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 553.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).