4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one

C17H12F3N3O3 — CID 68965903

IUPAC4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(O)c(O)c2CN1Cc1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)16(21-22-16)10-3-1-2-9(6-10)7-23-8-12-11(15(23)26)4-5-13(24)14(12)25/h1-6,24-25H,7-8H2
InChIKeyRDRSWFTWMCUGIW-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.43
Rot. Bonds3

About 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one

4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one (PubChem CID 68965903) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one
PubChem CID68965903
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(O)c(O)c2CN1Cc1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)16(21-22-16)10-3-1-2-9(6-10)7-23-8-12-11(15(23)26)4-5-13(24)14(12)25/h1-6,24-25H,7-8H2
InChIKeyRDRSWFTWMCUGIW-UHFFFAOYSA-N
XLogP3.43
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one (CID 68965903) is 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one is O=C1c2ccc(O)c(O)c2CN1Cc1cccc(C2(C(F)(F)F)N=N2)c1.
What is the InChIKey of 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is RDRSWFTWMCUGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c18-17(19,20)16(21-22-16)10-3-1-2-9(6-10)7-23-8-12-11(15(23)26)4-5-13(24)14(12)25/h1-6,24-25H,7-8H2.
What are the key properties of 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one?
4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 363.30 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 68965903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).