5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione

C14H15N3O5S — CID 20969930

IUPAC5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C14H15N3O5S/c1-9-12(13(18)16-14(19)15-9)23(20,21)17-6-7-22-11-5-3-2-4-10(11)8-17/h2-5H,6-8H2,1H3,(H2,15,16,18,19)
InChIKeyVFQDRDLSLKGTJI-UHFFFAOYSA-N
MW337.36 g/mol
LogP-0.05
Rot. Bonds2

About 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione

5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 20969930) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID20969930
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C14H15N3O5S/c1-9-12(13(18)16-14(19)15-9)23(20,21)17-6-7-22-11-5-3-2-4-10(11)8-17/h2-5H,6-8H2,1H3,(H2,15,16,18,19)
InChIKeyVFQDRDLSLKGTJI-UHFFFAOYSA-N
XLogP-0.05
TPSA112.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione (CID 20969930) is 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is VFQDRDLSLKGTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-9-12(13(18)16-14(19)15-9)23(20,21)17-6-7-22-11-5-3-2-4-10(11)8-17/h2-5H,6-8H2,1H3,(H2,15,16,18,19).
What are the key properties of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione?
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 337.36 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 20969930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).