(4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C20H19N3O4S — CID 59604582

IUPAC(4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4cn[nH]c4)cc3C2)cc1
InChIInChI=1S/C20H19N3O4S/c1-28(25,26)18-5-2-14(3-6-18)20(24)23-8-9-27-19-7-4-15(10-16(19)13-23)17-11-21-22-12-17/h2-7,10-12H,8-9,13H2,1H3,(H,21,22)
InChIKeyDDKNRGLJAJZKFP-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.52
Rot. Bonds3

About (4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604582) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604582
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4cn[nH]c4)cc3C2)cc1
InChIInChI=1S/C20H19N3O4S/c1-28(25,26)18-5-2-14(3-6-18)20(24)23-8-9-27-19-7-4-15(10-16(19)13-23)17-11-21-22-12-17/h2-7,10-12H,8-9,13H2,1H3,(H,21,22)
InChIKeyDDKNRGLJAJZKFP-UHFFFAOYSA-N
XLogP2.52
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604582) is (4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4cn[nH]c4)cc3C2)cc1.
What is the InChIKey of (4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is DDKNRGLJAJZKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-28(25,26)18-5-2-14(3-6-18)20(24)23-8-9-27-19-7-4-15(10-16(19)13-23)17-11-21-22-12-17/h2-7,10-12H,8-9,13H2,1H3,(H,21,22).
What are the key properties of (4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 397.46 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).