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

C26H26N2O5S — CID 53097392

IUPAC8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCCCCC2)C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C26H26N2O5S/c1-18-10-12-19(13-11-18)32-24-17-23-20(26(29)27-21-8-4-5-9-22(21)33-23)16-25(24)34(30,31)28-14-6-2-3-7-15-28/h4-5,8-13,16-17H,2-3,6-7,14-15H2,1H3,(H,27,29)
InChIKeyXFFLYGFDBNYKMG-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.71
Rot. Bonds4

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

8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 53097392) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID53097392
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCCCCC2)C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C26H26N2O5S/c1-18-10-12-19(13-11-18)32-24-17-23-20(26(29)27-21-8-4-5-9-22(21)33-23)16-25(24)34(30,31)28-14-6-2-3-7-15-28/h4-5,8-13,16-17H,2-3,6-7,14-15H2,1H3,(H,27,29)
InChIKeyXFFLYGFDBNYKMG-UHFFFAOYSA-N
XLogP5.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-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

Related Compounds

9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097026
3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097396
9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097380
8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097341
9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097243
2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097365
3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097250
9-morpholin-4-yl-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097027
N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097394
9-(benzylamino)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097042
N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097351
9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097013

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 53097392) is 8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc(Oc2cc3c(cc2S(=O)(=O)N2CCCCCC2)C(=O)Nc2ccccc2O3)cc1.
What is the InChIKey of 8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is XFFLYGFDBNYKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-18-10-12-19(13-11-18)32-24-17-23-20(26(29)27-21-8-4-5-9-22(21)33-23)16-25(24)34(30,31)28-14-6-2-3-7-15-28/h4-5,8-13,16-17H,2-3,6-7,14-15H2,1H3,(H,27,29).
What are the key properties of 8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 478.57 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53097392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).