7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione

C20H14BrF3N4O3 — CID 155730245

IUPAC7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cn2)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C20H14BrF3N4O3/c1-19(2)14-6-4-11(21)7-13(14)16(29)28(18(19)30)9-12-5-3-10(8-25-12)15-26-27-17(31-15)20(22,23)24/h3-8H,9H2,1-2H3
InChIKeyOMKPQRALALZYMT-UHFFFAOYSA-N
MW495.26 g/mol
LogP4.37
Rot. Bonds3

About 7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione

7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione (PubChem CID 155730245) has the molecular formula C20H14BrF3N4O3 and a molecular weight of 495.26 g/mol. Its IUPAC name is 7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione
PubChem CID155730245
Molecular FormulaC20H14BrF3N4O3
Molecular Weight495.26 g/mol
Exact Mass494.02
IUPAC Name7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cn2)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C20H14BrF3N4O3/c1-19(2)14-6-4-11(21)7-13(14)16(29)28(18(19)30)9-12-5-3-10(8-25-12)15-26-27-17(31-15)20(22,23)24/h3-8H,9H2,1-2H3
InChIKeyOMKPQRALALZYMT-UHFFFAOYSA-N
XLogP4.37
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-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 7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione?
The IUPAC name of 7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione (CID 155730245) is 7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione.
What is the SMILES notation for 7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione?
The canonical SMILES for 7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione is CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cn2)C(=O)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione?
The InChIKey is OMKPQRALALZYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N4O3/c1-19(2)14-6-4-11(21)7-13(14)16(29)28(18(19)30)9-12-5-3-10(8-25-12)15-26-27-17(31-15)20(22,23)24/h3-8H,9H2,1-2H3.
What are the key properties of 7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione?
7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione has a molecular weight of 495.26 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione is sourced from PubChem (CID 155730245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).