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

C22H19F2N3O3 — CID 161234932

IUPAC4-[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
SMILES[2H]c1nc(C([2H])([2H])N2CCOc3ccc(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])cc3C2=O)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,14D2
InChIKeyMSDZXRNOQVALNW-CLBRYZBJSA-N
MW420.46 g/mol
LogP4.17
Rot. Bonds5

About 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

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 (PubChem CID 161234932) has the molecular formula C22H19F2N3O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID161234932
Molecular FormulaC22H19F2N3O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name4-[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
SMILES[2H]c1nc(C([2H])([2H])N2CCOc3ccc(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])cc3C2=O)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,14D2
InChIKeyMSDZXRNOQVALNW-CLBRYZBJSA-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 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1nc(C([2H])([2H])N2CCOc3ccc(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])cc3C2=O)nc([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is MSDZXRNOQVALNW-CLBRYZBJSA-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,14D2.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 161234932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).