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

C37H30FN5O3 — CID 58034406

IUPAC2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
SMILESCC(C)c1cc2ncc3cc(-c4ccccc4F)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C37H30FN5O3/c1-21(2)30-17-31-39-18-23-16-28(25-8-6-7-11-29(25)38)32(40-33(23)43(31)41-30)22-12-14-24(15-13-22)37(19-36(3,46)20-37)42-34(44)26-9-4-5-10-27(26)35(42)45/h4-18,21,46H,19-20H2,1-3H3
InChIKeyOQPCRPRHNCSPBF-UHFFFAOYSA-N
MW611.68 g/mol
LogP6.91
Rot. Bonds5

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

2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione (PubChem CID 58034406) has the molecular formula C37H30FN5O3 and a molecular weight of 611.68 g/mol. Its IUPAC name is 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
PubChem CID58034406
Molecular FormulaC37H30FN5O3
Molecular Weight611.68 g/mol
Exact Mass611.23
IUPAC Name2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
SMILESCC(C)c1cc2ncc3cc(-c4ccccc4F)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C37H30FN5O3/c1-21(2)30-17-31-39-18-23-16-28(25-8-6-7-11-29(25)38)32(40-33(23)43(31)41-30)22-12-14-24(15-13-22)37(19-36(3,46)20-37)42-34(44)26-9-4-5-10-27(26)35(42)45/h4-18,21,46H,19-20H2,1-3H3
InChIKeyOQPCRPRHNCSPBF-UHFFFAOYSA-N
XLogP6.91
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione (CID 58034406) is 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione is CC(C)c1cc2ncc3cc(-c4ccccc4F)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1.
What is the InChIKey of 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione?
The InChIKey is OQPCRPRHNCSPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30FN5O3/c1-21(2)30-17-31-39-18-23-16-28(25-8-6-7-11-29(25)38)32(40-33(23)43(31)41-30)22-12-14-24(15-13-22)37(19-36(3,46)20-37)42-34(44)26-9-4-5-10-27(26)35(42)45/h4-18,21,46H,19-20H2,1-3H3.
What are the key properties of 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione?
2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione has a molecular weight of 611.68 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).