5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one

C17H18N2O4S — CID 137451562

IUPAC5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one
SMILESCCCCN1C(=O)c2cc(S(C)(=O)=O)ccc2Oc2cccnc21
InChIInChI=1S/C17H18N2O4S/c1-3-4-10-19-16-15(6-5-9-18-16)23-14-8-7-12(24(2,21)22)11-13(14)17(19)20/h5-9,11H,3-4,10H2,1-2H3
InChIKeyNRCOKNMHJZFRBF-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.04
Rot. Bonds4

About 5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one

5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one (PubChem CID 137451562) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one
PubChem CID137451562
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one
SMILESCCCCN1C(=O)c2cc(S(C)(=O)=O)ccc2Oc2cccnc21
InChIInChI=1S/C17H18N2O4S/c1-3-4-10-19-16-15(6-5-9-18-16)23-14-8-7-12(24(2,21)22)11-13(14)17(19)20/h5-9,11H,3-4,10H2,1-2H3
InChIKeyNRCOKNMHJZFRBF-UHFFFAOYSA-N
XLogP3.04
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one (CID 137451562) is 5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one is CCCCN1C(=O)c2cc(S(C)(=O)=O)ccc2Oc2cccnc21.
What is the InChIKey of 5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one?
The InChIKey is NRCOKNMHJZFRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-3-4-10-19-16-15(6-5-9-18-16)23-14-8-7-12(24(2,21)22)11-13(14)17(19)20/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of 5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one?
5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one has a molecular weight of 346.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-methylsulfonylpyrido[3,2-b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 137451562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).