4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid

C21H18F3N3O7S — CID 157362355

IUPAC4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=S(=O)(O)O
InChIInChI=1S/C21H16F3N3O3.H2O4S/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19;1-5(2,3)4/h1-9,12H,10-11,13H2;(H2,1,2,3,4)
InChIKeyBIUAUMGLCKTUSI-UHFFFAOYSA-N
MW513.45 g/mol
LogP3.42
Rot. Bonds4

About 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid

4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid (PubChem CID 157362355) has the molecular formula C21H18F3N3O7S and a molecular weight of 513.45 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid.

Molecular Properties

Compound Name4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid
PubChem CID157362355
Molecular FormulaC21H18F3N3O7S
Molecular Weight513.45 g/mol
Exact Mass513.08
IUPAC Name4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=S(=O)(O)O
InChIInChI=1S/C21H16F3N3O3.H2O4S/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19;1-5(2,3)4/h1-9,12H,10-11,13H2;(H2,1,2,3,4)
InChIKeyBIUAUMGLCKTUSI-UHFFFAOYSA-N
XLogP3.42
TPSA139.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Eleclazine
CID 71183216
Sun 8399
CID 131339
4-(Pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183285
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
7-[4-(Trifluoromethoxy)phenyl]-4-[[3-(trifluoromethyl)pyridin-2-yl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 89350072
7-[3-Chloro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 162643842
7-(4-Chlorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183141
7-(4-Chloro-3-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183247
[6-[(4-Fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 46199308
2-morpholino-8-(3-(pyrimidin-2-yl)phenyl)-4H-chromen-4-one
CID 44562551

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid?
The IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid (CID 157362355) is 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid.
What is the SMILES notation for 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid?
The canonical SMILES for 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=S(=O)(O)O.
What is the InChIKey of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid?
The InChIKey is BIUAUMGLCKTUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3.H2O4S/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19;1-5(2,3)4/h1-9,12H,10-11,13H2;(H2,1,2,3,4).
What are the key properties of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid?
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid has a molecular weight of 513.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid is sourced from PubChem (CID 157362355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).