2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione

C36H26F3N5O3 — CID 58034653

IUPAC2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione
SMILESCc1cc2ncc3cc(-c4ccccc4C(F)(F)F)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C36H26F3N5O3/c1-20-15-29-40-17-22-16-27(24-7-5-6-10-28(24)36(37,38)39)30(41-31(22)44(29)42-20)21-11-13-23(14-12-21)35(18-34(2,47)19-35)43-32(45)25-8-3-4-9-26(25)33(43)46/h3-17,47H,18-19H2,1-2H3
InChIKeyYWBPSWRJXHHJNU-UHFFFAOYSA-N
MW633.63 g/mol
LogP6.98
Rot. Bonds4

About 2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione

2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione (PubChem CID 58034653) has the molecular formula C36H26F3N5O3 and a molecular weight of 633.63 g/mol. Its IUPAC name is 2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione
PubChem CID58034653
Molecular FormulaC36H26F3N5O3
Molecular Weight633.63 g/mol
Exact Mass633.20
IUPAC Name2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione
SMILESCc1cc2ncc3cc(-c4ccccc4C(F)(F)F)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C36H26F3N5O3/c1-20-15-29-40-17-22-16-27(24-7-5-6-10-28(24)36(37,38)39)30(41-31(22)44(29)42-20)21-11-13-23(14-12-21)35(18-34(2,47)19-35)43-32(45)25-8-3-4-9-26(25)33(43)46/h3-17,47H,18-19H2,1-2H3
InChIKeyYWBPSWRJXHHJNU-UHFFFAOYSA-N
XLogP6.98
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.63
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione (CID 58034653) is 2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione is Cc1cc2ncc3cc(-c4ccccc4C(F)(F)F)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1.
What is the InChIKey of 2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione?
The InChIKey is YWBPSWRJXHHJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F3N5O3/c1-20-15-29-40-17-22-16-27(24-7-5-6-10-28(24)36(37,38)39)30(41-31(22)44(29)42-20)21-11-13-23(14-12-21)35(18-34(2,47)19-35)43-32(45)25-8-3-4-9-26(25)33(43)46/h3-17,47H,18-19H2,1-2H3.
What are the key properties of 2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione?
2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione has a molecular weight of 633.63 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-methyl-1-[4-[4-methyl-11-[2-(trifluoromethyl)phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]cyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).