2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione

C42H30FN5O3 — CID 58034520

IUPAC2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(-c6ccc(F)cc6)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C42H30FN5O3/c43-31-18-12-26(13-19-31)35-21-36-44-22-28-20-34(25-6-2-1-3-7-25)37(45-38(28)48(36)46-35)27-10-14-29(15-11-27)41(23-42(51,24-41)30-16-17-30)47-39(49)32-8-4-5-9-33(32)40(47)50/h1-15,18-22,30,51H,16-17,23-24H2
InChIKeyHOAYSBWJVMUJNX-UHFFFAOYSA-N
MW671.73 g/mol
LogP7.84
Rot. Bonds6

About 2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione

2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione (PubChem CID 58034520) has the molecular formula C42H30FN5O3 and a molecular weight of 671.73 g/mol. Its IUPAC name is 2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione
PubChem CID58034520
Molecular FormulaC42H30FN5O3
Molecular Weight671.73 g/mol
Exact Mass671.23
IUPAC Name2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(-c6ccc(F)cc6)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C42H30FN5O3/c43-31-18-12-26(13-19-31)35-21-36-44-22-28-20-34(25-6-2-1-3-7-25)37(45-38(28)48(36)46-35)27-10-14-29(15-11-27)41(23-42(51,24-41)30-16-17-30)47-39(49)32-8-4-5-9-33(32)40(47)50/h1-15,18-22,30,51H,16-17,23-24H2
InChIKeyHOAYSBWJVMUJNX-UHFFFAOYSA-N
XLogP7.84
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.73
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione (CID 58034520) is 2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(-c6ccc(F)cc6)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1.
What is the InChIKey of 2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione?
The InChIKey is HOAYSBWJVMUJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30FN5O3/c43-31-18-12-26(13-19-31)35-21-36-44-22-28-20-34(25-6-2-1-3-7-25)37(45-38(28)48(36)46-35)27-10-14-29(15-11-27)41(23-42(51,24-41)30-16-17-30)47-39(49)32-8-4-5-9-33(32)40(47)50/h1-15,18-22,30,51H,16-17,23-24H2.
What are the key properties of 2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione?
2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione has a molecular weight of 671.73 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-1-[4-[4-(4-fluorophenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).