7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C21H19N3O4S — CID 71183064

IUPAC7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1
InChIInChI=1S/C21H19N3O4S/c1-29(26,27)17-6-3-15(4-7-17)16-5-8-19-18(13-16)21(25)24(11-12-28-19)14-20-22-9-2-10-23-20/h2-10,13H,11-12,14H2,1H3
InChIKeyDPPMXCJBXKSLTL-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.58
Rot. Bonds4

About 7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183064) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183064
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1
InChIInChI=1S/C21H19N3O4S/c1-29(26,27)17-6-3-15(4-7-17)16-5-8-19-18(13-16)21(25)24(11-12-28-19)14-20-22-9-2-10-23-20/h2-10,13H,11-12,14H2,1H3
InChIKeyDPPMXCJBXKSLTL-UHFFFAOYSA-N
XLogP2.58
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183064) is 7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is CS(=O)(=O)c1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1.
What is the InChIKey of 7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is DPPMXCJBXKSLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-29(26,27)17-6-3-15(4-7-17)16-5-8-19-18(13-16)21(25)24(11-12-28-19)14-20-22-9-2-10-23-20/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 409.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfonylphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).