7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one

C22H26N2O5S — CID 71448723

IUPAC7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)COCC(=O)N3CCN2CCOCC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-30(26,27)20-5-2-17(3-6-20)18-4-7-21-19(14-18)15-29-16-22(25)24(21)9-8-23-10-12-28-13-11-23/h2-7,14H,8-13,15-16H2,1H3
InChIKeyGXHVICQEZRZAAO-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.95
Rot. Bonds5

About 7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one

7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one (PubChem CID 71448723) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one
PubChem CID71448723
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)COCC(=O)N3CCN2CCOCC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-30(26,27)20-5-2-17(3-6-20)18-4-7-21-19(14-18)15-29-16-22(25)24(21)9-8-23-10-12-28-13-11-23/h2-7,14H,8-13,15-16H2,1H3
InChIKeyGXHVICQEZRZAAO-UHFFFAOYSA-N
XLogP1.95
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one (CID 71448723) is 7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one is CS(=O)(=O)c1ccc(-c2ccc3c(c2)COCC(=O)N3CCN2CCOCC2)cc1.
What is the InChIKey of 7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one?
The InChIKey is GXHVICQEZRZAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-30(26,27)20-5-2-17(3-6-20)18-4-7-21-19(14-18)15-29-16-22(25)24(21)9-8-23-10-12-28-13-11-23/h2-7,14H,8-13,15-16H2,1H3.
What are the key properties of 7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one?
7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 430.53 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71448723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).