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

C22H19F2N3O3 — CID 161234937

IUPAC2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one
SMILES[2H]c1c([2H])c(-c2ccc3c(c2)C(=O)N(C([2H])([2H])c2ncccn2)CC([2H])([2H])O3)c([2H])c([2H])c1OC(C)(F)F
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/i3D,4D,6D,7D,12D2,14D2
InChIKeyMSDZXRNOQVALNW-PPTPNTGVSA-N
MW419.46 g/mol
LogP4.17
Rot. Bonds5

About 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

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 (PubChem CID 161234937) has the molecular formula C22H19F2N3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one
PubChem CID161234937
Molecular FormulaC22H19F2N3O3
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one
SMILES[2H]c1c([2H])c(-c2ccc3c(c2)C(=O)N(C([2H])([2H])c2ncccn2)CC([2H])([2H])O3)c([2H])c([2H])c1OC(C)(F)F
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/i3D,4D,6D,7D,12D2,14D2
InChIKeyMSDZXRNOQVALNW-PPTPNTGVSA-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 ≤ 500419.46
LogP ≤ 54.17
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-(1,1-difluoroethoxy)phenyl]-3H-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
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
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
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
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-(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
4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 123674863

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-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one (CID 161234937) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(-c2ccc3c(c2)C(=O)N(C([2H])([2H])c2ncccn2)CC([2H])([2H])O3)c([2H])c([2H])c1OC(C)(F)F.
What is the InChIKey of 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?
The InChIKey is MSDZXRNOQVALNW-PPTPNTGVSA-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/i3D,4D,6D,7D,12D2,14D2.
What are the key properties of 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?
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 has a molecular weight of 419.46 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 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 is sourced from PubChem (CID 161234937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).