7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C177H156F16N24O24 — CID 157218607

IUPAC7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESC.[2H]c1c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])C(=O)N(Cc2ncccn2)CCO3)c([2H])c([2H])c1OC(C)(F)F.[2H]c1c([2H])c(-c2ccc(OC(C)(F)F)cc2)c([2H])c2c1OCCN(Cc1ncccn1)C2=O.[2H]c1c([2H])c(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)c([2H])c([2H])c1OC(C)(F)F.[2H]c1nc(CN2C(=O)c3c([2H])c(-c4ccc(OC(C)(F)F)cc4)c([2H])c([2H])c3OCC2([2H])[2H])nc([2H])c1[2H].[2H]c1nc(CN2CCOc3c([2H])c([2H])c(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])c([2H])c3C2=O)nc([2H])c1[2H].[2H]c1nc(CN2CCOc3c([2H])c([2H])c(-c4ccc(OC(C)(F)F)cc4)c([2H])c3C2=O)nc([2H])c1[2H].[2H]c1nc(CN2CCOc3ccc(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])cc3C2=O)nc([2H])c1[2H].[2H]c1nc(CN2CCOc3ccc(-c4ccc(OC(C)(F)F)cc4)cc3C2=O)nc([2H])c1[2H]
InChIInChI=1S/8C22H19F2N3O3.CH4/c8*1-22(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;/h8*2-10,13H,11-12,14H2,1H3;1H4/i2D,3D,4D,5D,6D,7D,8D,9D,10D,13D;3D,4D,5D,6D,7D,8D,13D;2D,5D,8D,9D,10D,11D2,13D;2D,3D,4D,6D,7D,9D,10D;2D,5D,8D,9D,10D,13D;3D,4D,6D,7D;5D,8D,13D;2D,9D,10D;
InChIKeyASSFTJOVIUGSHV-PPBMPKPYSA-N
MW3355.60 g/mol
LogP34.00
Rot. Bonds40

About 7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 157218607) has the molecular formula C177H156F16N24O24 and a molecular weight of 3355.60 g/mol. Its IUPAC name is 7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID157218607
Molecular FormulaC177H156F16N24O24
Molecular Weight3355.60 g/mol
Exact Mass3353.45
IUPAC Name7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESC.[2H]c1c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])C(=O)N(Cc2ncccn2)CCO3)c([2H])c([2H])c1OC(C)(F)F.[2H]c1c([2H])c(-c2ccc(OC(C)(F)F)cc2)c([2H])c2c1OCCN(Cc1ncccn1)C2=O.[2H]c1c([2H])c(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)c([2H])c([2H])c1OC(C)(F)F.[2H]c1nc(CN2C(=O)c3c([2H])c(-c4ccc(OC(C)(F)F)cc4)c([2H])c([2H])c3OCC2([2H])[2H])nc([2H])c1[2H].[2H]c1nc(CN2CCOc3c([2H])c([2H])c(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])c([2H])c3C2=O)nc([2H])c1[2H].[2H]c1nc(CN2CCOc3c([2H])c([2H])c(-c4ccc(OC(C)(F)F)cc4)c([2H])c3C2=O)nc([2H])c1[2H].[2H]c1nc(CN2CCOc3ccc(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])cc3C2=O)nc([2H])c1[2H].[2H]c1nc(CN2CCOc3ccc(-c4ccc(OC(C)(F)F)cc4)cc3C2=O)nc([2H])c1[2H]
InChIInChI=1S/8C22H19F2N3O3.CH4/c8*1-22(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;/h8*2-10,13H,11-12,14H2,1H3;1H4/i2D,3D,4D,5D,6D,7D,8D,9D,10D,13D;3D,4D,5D,6D,7D,8D,13D;2D,5D,8D,9D,10D,11D2,13D;2D,3D,4D,6D,7D,9D,10D;2D,5D,8D,9D,10D,13D;3D,4D,6D,7D;5D,8D,13D;2D,9D,10D;
InChIKeyASSFTJOVIUGSHV-PPBMPKPYSA-N
XLogP34.00
TPSA516.40 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds40
Heavy Atoms241
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003355.60
LogP ≤ 534.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze 7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 157218607) is 7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is C.[2H]c1c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])C(=O)N(Cc2ncccn2)CCO3)c([2H])c([2H])c1OC(C)(F)F.[2H]c1c([2H])c(-c2ccc(OC(C)(F)F)cc2)c([2H])c2c1OCCN(Cc1ncccn1)C2=O.[2H]c1c([2H])c(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)c([2H])c([2H])c1OC(C)(F)F.[2H]c1nc(CN2C(=O)c3c([2H])c(-c4ccc(OC(C)(F)F)cc4)c([2H])c([2H])c3OCC2([2H])[2H])nc([2H])c1[2H].[2H]c1nc(CN2CCOc3c([2H])c([2H])c(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])c([2H])c3C2=O)nc([2H])c1[2H].[2H]c1nc(CN2CCOc3c([2H])c([2H])c(-c4ccc(OC(C)(F)F)cc4)c([2H])c3C2=O)nc([2H])c1[2H].[2H]c1nc(CN2CCOc3ccc(-c4c([2H])c([2H])c(OC(C)(F)F)c([2H])c4[2H])cc3C2=O)nc([2H])c1[2H].[2H]c1nc(CN2CCOc3ccc(-c4ccc(OC(C)(F)F)cc4)cc3C2=O)nc([2H])c1[2H].
What is the InChIKey of 7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ASSFTJOVIUGSHV-PPBMPKPYSA-N. The full InChI is InChI=1S/8C22H19F2N3O3.CH4/c8*1-22(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;/h8*2-10,13H,11-12,14H2,1H3;1H4/i2D,3D,4D,5D,6D,7D,8D,9D,10D,13D;3D,4D,5D,6D,7D,8D,13D;2D,5D,8D,9D,10D,11D2,13D;2D,3D,4D,6D,7D,9D,10D;2D,5D,8D,9D,10D,13D;3D,4D,6D,7D;5D,8D,13D;2D,9D,10D;.
What are the key properties of 7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 3355.60 g/mol, XLogP of 34.00, 40 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;methane;3,3,6,8,9-pentadeuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2H-1,4-benzoxazepin-5-one;4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one;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;6,8,9-trideuterio-4-(pyrimidin-2-ylmethyl)-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;6,8,9-trideuterio-7-[2,3,5,6-tetradeuterio-4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 157218607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).