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

C22H19F2N3O3 — CID 157218611

IUPAC6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES[2H]c1nc(CN2CCOc3c([2H])c([2H])c(-c4ccc(OC(C)(F)F)cc4)c([2H])c3C2=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,5D,8D,9D,10D,13D
InChIKeyMSDZXRNOQVALNW-FTEWTICDSA-N
MW417.44 g/mol
LogP4.17
Rot. Bonds5

About 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-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 157218611) has the molecular formula C22H19F2N3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID157218611
Molecular FormulaC22H19F2N3O3
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name6,8,9-trideuterio-7-[4-(1,1-difluoroethoxy)phenyl]-4-[(4,5,6-trideuteriopyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES[2H]c1nc(CN2CCOc3c([2H])c([2H])c(-c4ccc(OC(C)(F)F)cc4)c([2H])c3C2=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,5D,8D,9D,10D,13D
InChIKeyMSDZXRNOQVALNW-FTEWTICDSA-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 ≤ 500417.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1nc(CN2CCOc3c([2H])c([2H])c(-c4ccc(OC(C)(F)F)cc4)c([2H])c3C2=O)nc([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is MSDZXRNOQVALNW-FTEWTICDSA-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,5D,8D,9D,10D,13D.
What are the key properties of 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-7-[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 417.44 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 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 is sourced from PubChem (CID 157218611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).