5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one

C24H24F3N3O4 — CID 11955686

IUPAC5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one
SMILESCn1ncc2c(NCC3c4ccc5c(c4C(C)(C)CC3(O)C(F)(F)F)OCO5)cccc2c1=O
InChIInChI=1S/C24H24F3N3O4/c1-22(2)11-23(32,24(25,26)27)16(14-7-8-18-20(19(14)22)34-12-33-18)10-28-17-6-4-5-13-15(17)9-29-30(3)21(13)31/h4-9,16,28,32H,10-12H2,1-3H3
InChIKeyFVTTXGOCOXALDS-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.83
Rot. Bonds3

About 5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one

5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one (PubChem CID 11955686) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one
PubChem CID11955686
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one
SMILESCn1ncc2c(NCC3c4ccc5c(c4C(C)(C)CC3(O)C(F)(F)F)OCO5)cccc2c1=O
InChIInChI=1S/C24H24F3N3O4/c1-22(2)11-23(32,24(25,26)27)16(14-7-8-18-20(19(14)22)34-12-33-18)10-28-17-6-4-5-13-15(17)9-29-30(3)21(13)31/h4-9,16,28,32H,10-12H2,1-3H3
InChIKeyFVTTXGOCOXALDS-UHFFFAOYSA-N
XLogP3.83
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one?
The IUPAC name of 5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one (CID 11955686) is 5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one.
What is the SMILES notation for 5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one?
The canonical SMILES for 5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one is Cn1ncc2c(NCC3c4ccc5c(c4C(C)(C)CC3(O)C(F)(F)F)OCO5)cccc2c1=O.
What is the InChIKey of 5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one?
The InChIKey is FVTTXGOCOXALDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-22(2)11-23(32,24(25,26)27)16(14-7-8-18-20(19(14)22)34-12-33-18)10-28-17-6-4-5-13-15(17)9-29-30(3)21(13)31/h4-9,16,28,32H,10-12H2,1-3H3.
What are the key properties of 5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one?
5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one has a molecular weight of 475.47 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-hydroxy-9,9-dimethyl-7-(trifluoromethyl)-6,8-dihydrobenzo[g][1,3]benzodioxol-6-yl]methylamino]-2-methylphthalazin-1-one is sourced from PubChem (CID 11955686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).