2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one

C110H95F10N15O15 — CID 159399502

IUPAC2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one
SMILES[2H]C([2H])(c1ncccn1)N1C(=O)c2cc(-c3ccc(OC(C)(F)F)cc3)ccc2OC([2H])([2H])C1([2H])[2H].[2H]C([2H])(c1ncccn1)N1CCOc2ccc(-c3ccc(OC(C)(F)F)cc3)cc2C1=O.[2H]C1([2H])CN(C([2H])([2H])c2ncccn2)C(=O)c2cc(-c3ccc(OC(C)(F)F)cc3)ccc2O1.[2H]C1([2H])COc2ccc(-c3ccc(OC(C)(F)F)cc3)cc2C(=O)N1C([2H])([2H])c1ncccn1.[2H]c1c(-c2ccc(OC(C)(F)F)cc2)cc2c(c1[2H])OCCN(C([2H])([2H])c1ncccn1)C2=O
InChIInChI=1S/5C22H19F2N3O3/c5*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/h5*2-10,13H,11-12,14H2,1H3/i11D2,12D2,14D2;5D,8D,14D2;12D2,14D2;11D2,14D2;14D2
InChIKeyLNDSDDYFSRVATN-PISGABMLSA-N
MW2077.16 g/mol
LogP20.85
Rot. Bonds25

About 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one

2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one (PubChem CID 159399502) has the molecular formula C110H95F10N15O15 and a molecular weight of 2077.16 g/mol. Its IUPAC name is 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one
PubChem CID159399502
Molecular FormulaC110H95F10N15O15
Molecular Weight2077.16 g/mol
Exact Mass2075.82
IUPAC Name2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one
SMILES[2H]C([2H])(c1ncccn1)N1C(=O)c2cc(-c3ccc(OC(C)(F)F)cc3)ccc2OC([2H])([2H])C1([2H])[2H].[2H]C([2H])(c1ncccn1)N1CCOc2ccc(-c3ccc(OC(C)(F)F)cc3)cc2C1=O.[2H]C1([2H])CN(C([2H])([2H])c2ncccn2)C(=O)c2cc(-c3ccc(OC(C)(F)F)cc3)ccc2O1.[2H]C1([2H])COc2ccc(-c3ccc(OC(C)(F)F)cc3)cc2C(=O)N1C([2H])([2H])c1ncccn1.[2H]c1c(-c2ccc(OC(C)(F)F)cc2)cc2c(c1[2H])OCCN(C([2H])([2H])c1ncccn1)C2=O
InChIInChI=1S/5C22H19F2N3O3/c5*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/h5*2-10,13H,11-12,14H2,1H3/i11D2,12D2,14D2;5D,8D,14D2;12D2,14D2;11D2,14D2;14D2
InChIKeyLNDSDDYFSRVATN-PISGABMLSA-N
XLogP20.85
TPSA322.75 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002077.16
LogP ≤ 520.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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

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Related Compounds

Eleclazine
CID 71183216
4-[(4-Methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183304
4-(2-Pyrimidin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183318
4-(pyrimidin-2-ylmethyl)-7-(4-(trifluoromethyl)phenyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one
CID 71183362
4-(Pyrimidin-2-ylmethyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 134139272
7-[2-Fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 162665701
4-[(4-Aminopyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 162670352
4-(Pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 162676870
7-Phenyl-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183072
7-(4-Methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183149
7-[4-(Difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183156
7-[4-(Difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183298

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one (CID 159399502) is 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one is [2H]C([2H])(c1ncccn1)N1C(=O)c2cc(-c3ccc(OC(C)(F)F)cc3)ccc2OC([2H])([2H])C1([2H])[2H].[2H]C([2H])(c1ncccn1)N1CCOc2ccc(-c3ccc(OC(C)(F)F)cc3)cc2C1=O.[2H]C1([2H])CN(C([2H])([2H])c2ncccn2)C(=O)c2cc(-c3ccc(OC(C)(F)F)cc3)ccc2O1.[2H]C1([2H])COc2ccc(-c3ccc(OC(C)(F)F)cc3)cc2C(=O)N1C([2H])([2H])c1ncccn1.[2H]c1c(-c2ccc(OC(C)(F)F)cc2)cc2c(c1[2H])OCCN(C([2H])([2H])c1ncccn1)C2=O.
What is the InChIKey of 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one?
The InChIKey is LNDSDDYFSRVATN-PISGABMLSA-N. The full InChI is InChI=1S/5C22H19F2N3O3/c5*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/h5*2-10,13H,11-12,14H2,1H3/i11D2,12D2,14D2;5D,8D,14D2;12D2,14D2;11D2,14D2;14D2.
What are the key properties of 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one?
2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one has a molecular weight of 2077.16 g/mol, XLogP of 20.85, 25 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-3H-1,4-benzoxazepin-5-one;3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2H-1,4-benzoxazepin-5-one;8,9-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;2,2,3,3-tetradeuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[4-(1,1-difluoroethoxy)phenyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 159399502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).