3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

C25H24N2O5S — CID 53097396

IUPAC3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCCC2)C(=O)Nc2cc(C)ccc2O3)cc1
InChIInChI=1S/C25H24N2O5S/c1-16-5-8-18(9-6-16)31-23-15-22-19(14-24(23)33(29,30)27-11-3-4-12-27)25(28)26-20-13-17(2)7-10-21(20)32-22/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,26,28)
InChIKeyMYQVBUMHZWZDEN-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.24
Rot. Bonds4

About 3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one

3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 53097396) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID53097396
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCCC2)C(=O)Nc2cc(C)ccc2O3)cc1
InChIInChI=1S/C25H24N2O5S/c1-16-5-8-18(9-6-16)31-23-15-22-19(14-24(23)33(29,30)27-11-3-4-12-27)25(28)26-20-13-17(2)7-10-21(20)32-22/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,26,28)
InChIKeyMYQVBUMHZWZDEN-UHFFFAOYSA-N
XLogP5.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one 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 3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 53097396) is 3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCCC2)C(=O)Nc2cc(C)ccc2O3)cc1.
What is the InChIKey of 3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is MYQVBUMHZWZDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-16-5-8-18(9-6-16)31-23-15-22-19(14-24(23)33(29,30)27-11-3-4-12-27)25(28)26-20-13-17(2)7-10-21(20)32-22/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,26,28).
What are the key properties of 3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one?
3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 464.54 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53097396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).