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

C22H19F2N3O3 — CID 161234956

IUPAC3,3-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
SMILES[2H]c1nc(CN2C(=O)c3cc(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])ccc3OCC2([2H])[2H])nc([2H])c1[2H]
InChIInChI=1S/C22H19F2N3O3/c1-22(23,24)30-17-6-3-15(4-7-17)16-5-8-19-18(13-16)21(28)27(11-12-29-19)14-20-25-9-2-10-26-20/h2-10,13H,11-12,14H2,1H3/i2D,3D,4D,6D,7D,9D,10D,11D2
InChIKeyMSDZXRNOQVALNW-FPGCBEDVSA-N
MW420.46 g/mol
LogP4.17
Rot. Bonds5

About 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

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 (PubChem CID 161234956) has the molecular formula C22H19F2N3O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID161234956
Molecular FormulaC22H19F2N3O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name3,3-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
SMILES[2H]c1nc(CN2C(=O)c3cc(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])ccc3OCC2([2H])[2H])nc([2H])c1[2H]
InChIInChI=1S/C22H19F2N3O3/c1-22(23,24)30-17-6-3-15(4-7-17)16-5-8-19-18(13-16)21(28)27(11-12-29-19)14-20-25-9-2-10-26-20/h2-10,13H,11-12,14H2,1H3/i2D,3D,4D,6D,7D,9D,10D,11D2
InChIKeyMSDZXRNOQVALNW-FPGCBEDVSA-N
XLogP4.17
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
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
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
methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 118292149
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
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-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 162676584
4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 123674863
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1nc(CN2C(=O)c3cc(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])ccc3OCC2([2H])[2H])nc([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is MSDZXRNOQVALNW-FPGCBEDVSA-N. The full InChI is InChI=1S/C22H19F2N3O3/c1-22(23,24)30-17-6-3-15(4-7-17)16-5-8-19-18(13-16)21(28)27(11-12-29-19)14-20-25-9-2-10-26-20/h2-10,13H,11-12,14H2,1H3/i2D,3D,4D,6D,7D,9D,10D,11D2.
What are the key properties of 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?
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 has a molecular weight of 420.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161234956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).