2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C34H37F3N6O2 — CID 178119872

IUPAC2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC2(CCN(C(C)c3cc4c(c(C(F)(F)F)c3)CN(c3cccc(C5(c6nncn6C)CC(C)C5)c3)C4=O)C2)C1
InChIInChI=1S/C34H37F3N6O2/c1-5-29(44)42-18-32(19-42)9-10-41(17-32)22(3)23-11-26-27(28(12-23)34(35,36)37)16-43(30(26)45)25-8-6-7-24(13-25)33(14-21(2)15-33)31-39-38-20-40(31)4/h5-8,11-13,20-22H,1,9-10,14-19H2,2-4H3
InChIKeyIFQUCJQWABCAGO-UHFFFAOYSA-N
MW618.70 g/mol
LogP5.49
Rot. Bonds6

About 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119872) has the molecular formula C34H37F3N6O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178119872
Molecular FormulaC34H37F3N6O2
Molecular Weight618.70 g/mol
Exact Mass618.29
IUPAC Name2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC2(CCN(C(C)c3cc4c(c(C(F)(F)F)c3)CN(c3cccc(C5(c6nncn6C)CC(C)C5)c3)C4=O)C2)C1
InChIInChI=1S/C34H37F3N6O2/c1-5-29(44)42-18-32(19-42)9-10-41(17-32)22(3)23-11-26-27(28(12-23)34(35,36)37)16-43(30(26)45)25-8-6-7-24(13-25)33(14-21(2)15-33)31-39-38-20-40(31)4/h5-8,11-13,20-22H,1,9-10,14-19H2,2-4H3
InChIKeyIFQUCJQWABCAGO-UHFFFAOYSA-N
XLogP5.49
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119872) is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=CC(=O)N1CC2(CCN(C(C)c3cc4c(c(C(F)(F)F)c3)CN(c3cccc(C5(c6nncn6C)CC(C)C5)c3)C4=O)C2)C1.
What is the InChIKey of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is IFQUCJQWABCAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O2/c1-5-29(44)42-18-32(19-42)9-10-41(17-32)22(3)23-11-26-27(28(12-23)34(35,36)37)16-43(30(26)45)25-8-6-7-24(13-25)33(14-21(2)15-33)31-39-38-20-40(31)4/h5-8,11-13,20-22H,1,9-10,14-19H2,2-4H3.
What are the key properties of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 618.70 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).