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

C22H20F3N3O6S — CID 118292149

IUPACmethanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCS(=O)(=O)O.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H16F3N3O3.CH4O3S/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;1H3,(H,2,3,4)
InChIKeyUVELTCWRQWGTSF-UHFFFAOYSA-N
MW511.48 g/mol
LogP3.58
Rot. Bonds4

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

methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 118292149) has the molecular formula C22H20F3N3O6S and a molecular weight of 511.48 g/mol. Its IUPAC name is methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Namemethanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID118292149
Molecular FormulaC22H20F3N3O6S
Molecular Weight511.48 g/mol
Exact Mass511.10
IUPAC Namemethanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCS(=O)(=O)O.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H16F3N3O3.CH4O3S/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;1H3,(H,2,3,4)
InChIKeyUVELTCWRQWGTSF-UHFFFAOYSA-N
XLogP3.58
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 118292149) is methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CS(=O)(=O)O.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is UVELTCWRQWGTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3.CH4O3S/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;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 511.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 118292149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).