OMKPQRALALZYMT-UHFFFAOYSA-N

Name: OMKPQRALALZYMT-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₁₄BrF₃N₄O₃ — CID 155730245

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 OMKPQRALALZYMT-UHFFFAOYSA-N

OMKPQRALALZYMT-UHFFFAOYSA-N (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 Name	OMKPQRALALZYMT-UHFFFAOYSA-N
PubChem CID	155730245
Molecular Formula	C₂₀H₁₄BrF₃N₄O₃
Molecular Weight	495.26 g/mol
Exact Mass	494.02
IUPAC Name	7-bromo-4,4-dimethyl-2-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]isoquinoline-1,3-dione
SMILES	CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cn2)C(=O)c2cc(Br)ccc21
InChI	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
InChIKey	OMKPQRALALZYMT-UHFFFAOYSA-N
XLogP	4.37
TPSA	89.19 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.26
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of OMKPQRALALZYMT-UHFFFAOYSA-N?

The IUPAC name of OMKPQRALALZYMT-UHFFFAOYSA-N (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 OMKPQRALALZYMT-UHFFFAOYSA-N?

The canonical SMILES for OMKPQRALALZYMT-UHFFFAOYSA-N is CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cn2)C(=O)c2cc(Br)ccc21.

What is the InChIKey of OMKPQRALALZYMT-UHFFFAOYSA-N?

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 OMKPQRALALZYMT-UHFFFAOYSA-N?

OMKPQRALALZYMT-UHFFFAOYSA-N 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 OMKPQRALALZYMT-UHFFFAOYSA-N is sourced from PubChem (CID 155730245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155730245 — identifiers, structure, computed properties (public domain)

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