2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione

C28H25FN6O2 — CID 46269182

IUPAC2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione
SMILESCc1c(C)n(-c2ccc(F)cc2)c2ncn3nc(C(CC(C)C)N4C(=O)c5ccccc5C4=O)nc3c12
InChIInChI=1S/C28H25FN6O2/c1-15(2)13-22(35-27(36)20-7-5-6-8-21(20)28(35)37)24-31-26-23-16(3)17(4)34(19-11-9-18(29)10-12-19)25(23)30-14-33(26)32-24/h5-12,14-15,22H,13H2,1-4H3
InChIKeyXXFCCGYAOXQOBH-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.21
Rot. Bonds5

About 2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione

2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione (PubChem CID 46269182) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione
PubChem CID46269182
Molecular FormulaC28H25FN6O2
Molecular Weight496.55 g/mol
Exact Mass496.20
IUPAC Name2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione
SMILESCc1c(C)n(-c2ccc(F)cc2)c2ncn3nc(C(CC(C)C)N4C(=O)c5ccccc5C4=O)nc3c12
InChIInChI=1S/C28H25FN6O2/c1-15(2)13-22(35-27(36)20-7-5-6-8-21(20)28(35)37)24-31-26-23-16(3)17(4)34(19-11-9-18(29)10-12-19)25(23)30-14-33(26)32-24/h5-12,14-15,22H,13H2,1-4H3
InChIKeyXXFCCGYAOXQOBH-UHFFFAOYSA-N
XLogP5.21
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]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-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione (CID 46269182) is 2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione is Cc1c(C)n(-c2ccc(F)cc2)c2ncn3nc(C(CC(C)C)N4C(=O)c5ccccc5C4=O)nc3c12.
What is the InChIKey of 2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione?
The InChIKey is XXFCCGYAOXQOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c1-15(2)13-22(35-27(36)20-7-5-6-8-21(20)28(35)37)24-31-26-23-16(3)17(4)34(19-11-9-18(29)10-12-19)25(23)30-14-33(26)32-24/h5-12,14-15,22H,13H2,1-4H3.
What are the key properties of 2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione?
2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione has a molecular weight of 496.55 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-methylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 46269182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).