2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one

C21H16F3N3O3 — CID 140849588

IUPAC2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one
SMILES[2H]c1c([2H])c(-c2ccc3c(c2)C(=O)N(C([2H])([2H])c2ncccn2)CC([2H])([2H])O3)c([2H])c([2H])c1OC(F)(F)F
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2/i2D,3D,5D,6D,11D2,13D2
InChIKeyYNUAEEJQYHYLMS-SGBPGTLNSA-N
MW423.42 g/mol
LogP4.08
Rot. Bonds4

About 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one

2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one (PubChem CID 140849588) has the molecular formula C21H16F3N3O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one
PubChem CID140849588
Molecular FormulaC21H16F3N3O3
Molecular Weight423.42 g/mol
Exact Mass423.16
IUPAC Name2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one
SMILES[2H]c1c([2H])c(-c2ccc3c(c2)C(=O)N(C([2H])([2H])c2ncccn2)CC([2H])([2H])O3)c([2H])c([2H])c1OC(F)(F)F
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2/i2D,3D,5D,6D,11D2,13D2
InChIKeyYNUAEEJQYHYLMS-SGBPGTLNSA-N
XLogP4.08
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one 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 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one?
The IUPAC name of 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one (CID 140849588) is 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one?
The canonical SMILES for 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one is [2H]c1c([2H])c(-c2ccc3c(c2)C(=O)N(C([2H])([2H])c2ncccn2)CC([2H])([2H])O3)c([2H])c([2H])c1OC(F)(F)F.
What is the InChIKey of 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one?
The InChIKey is YNUAEEJQYHYLMS-SGBPGTLNSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2/i2D,3D,5D,6D,11D2,13D2.
What are the key properties of 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one?
2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one has a molecular weight of 423.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-3H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 140849588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).