2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one

C21H16F3N3O3 — CID 140849628

IUPAC2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one
SMILES[2H]c1nc(C([2H])([2H])N2C(=O)c3c([2H])c(-c4c([2H])c([2H])c(OC(F)(F)F)c([2H])c4[2H])c([2H])c([2H])c3OC([2H])([2H])C2([2H])[2H])nc([2H])c1[2H]
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/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D2,11D2,12D,13D2
InChIKeyYNUAEEJQYHYLMS-IEERQRLQSA-N
MW431.47 g/mol
LogP4.08
Rot. Bonds4

About 2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one

2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one (PubChem CID 140849628) has the molecular formula C21H16F3N3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one
PubChem CID140849628
Molecular FormulaC21H16F3N3O3
Molecular Weight431.47 g/mol
Exact Mass431.21
IUPAC Name2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one
SMILES[2H]c1nc(C([2H])([2H])N2C(=O)c3c([2H])c(-c4c([2H])c([2H])c(OC(F)(F)F)c([2H])c4[2H])c([2H])c([2H])c3OC([2H])([2H])C2([2H])[2H])nc([2H])c1[2H]
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/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D2,11D2,12D,13D2
InChIKeyYNUAEEJQYHYLMS-IEERQRLQSA-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 ≤ 500431.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

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
3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-2H-1,4-benzoxazepin-5-one
CID 140849583
6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 157218611
4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 161234932
3,3-dideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one
CID 161234956
2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one
CID 161234937
4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
CID 71183341
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid
CID 157362355
4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 153122838
4-(pyrimidin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 153149500
methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 118292149
4-[(3-methoxy-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
CID 71183087

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one (CID 140849628) is 2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one is [2H]c1nc(C([2H])([2H])N2C(=O)c3c([2H])c(-c4c([2H])c([2H])c(OC(F)(F)F)c([2H])c4[2H])c([2H])c([2H])c3OC([2H])([2H])C2([2H])[2H])nc([2H])c1[2H].
What is the InChIKey of 2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one?
The InChIKey is YNUAEEJQYHYLMS-IEERQRLQSA-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/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D2,11D2,12D,13D2.
What are the key properties of 2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one?
2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one has a molecular weight of 431.47 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 2,2,3,3,6,8,9-heptadeuterio-4-[dideuterio-(4,5,6-trideuteriopyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 140849628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).