2-[3-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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

C37H26F3N5O3 — CID 58034397

IUPAC2-[3-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(C(F)(F)F)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C37H26F3N5O3/c38-37(39,40)29-17-30-41-18-23-16-28(21-6-2-1-3-7-21)31(42-32(23)45(30)43-29)22-10-12-24(13-11-22)35(19-36(48,20-35)25-14-15-25)44-33(46)26-8-4-5-9-27(26)34(44)47/h1-13,16-18,25,48H,14-15,19-20H2
InChIKeyUBNIRBHVKOAWNC-UHFFFAOYSA-N
MW645.64 g/mol
LogP7.06
Rot. Bonds5

About 2-[3-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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 58034397) has the molecular formula C37H26F3N5O3 and a molecular weight of 645.64 g/mol. Its IUPAC name is 2-[3-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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 CID58034397
Molecular FormulaC37H26F3N5O3
Molecular Weight645.64 g/mol
Exact Mass645.20
IUPAC Name2-[3-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(C(F)(F)F)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C37H26F3N5O3/c38-37(39,40)29-17-30-41-18-23-16-28(21-6-2-1-3-7-21)31(42-32(23)45(30)43-29)22-10-12-24(13-11-22)35(19-36(48,20-35)25-14-15-25)44-33(46)26-8-4-5-9-27(26)34(44)47/h1-13,16-18,25,48H,14-15,19-20H2
InChIKeyUBNIRBHVKOAWNC-UHFFFAOYSA-N
XLogP7.06
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.64
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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

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-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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 58034397) is 2-[3-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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 O=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(C(F)(F)F)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1.
What is the InChIKey of 2-[3-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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 UBNIRBHVKOAWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F3N5O3/c38-37(39,40)29-17-30-41-18-23-16-28(21-6-2-1-3-7-21)31(42-32(23)45(30)43-29)22-10-12-24(13-11-22)35(19-36(48,20-35)25-14-15-25)44-33(46)26-8-4-5-9-27(26)34(44)47/h1-13,16-18,25,48H,14-15,19-20H2.
What are the key properties of 2-[3-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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 645.64 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-3-hydroxy-1-[4-[11-phenyl-4-(trifluoromethyl)-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 58034397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).