8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one

C26H25BrN2O5S — CID 53097341

IUPAC8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCCCC3)c(Oc3ccccc3Br)cc1O2
InChIInChI=1S/C26H25BrN2O5S/c1-17-10-11-22-20(14-17)28-26(30)18-15-25(35(31,32)29-12-6-2-3-7-13-29)24(16-23(18)34-22)33-21-9-5-4-8-19(21)27/h4-5,8-11,14-16H,2-3,6-7,12-13H2,1H3,(H,28,30)
InChIKeyPTZVGEDZWHWBAZ-UHFFFAOYSA-N
MW557.47 g/mol
LogP6.47
Rot. Bonds4

About 8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one

8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 53097341) has the molecular formula C26H25BrN2O5S and a molecular weight of 557.47 g/mol. Its IUPAC name is 8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID53097341
Molecular FormulaC26H25BrN2O5S
Molecular Weight557.47 g/mol
Exact Mass556.07
IUPAC Name8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCCCC3)c(Oc3ccccc3Br)cc1O2
InChIInChI=1S/C26H25BrN2O5S/c1-17-10-11-22-20(14-17)28-26(30)18-15-25(35(31,32)29-12-6-2-3-7-13-29)24(16-23(18)34-22)33-21-9-5-4-8-19(21)27/h4-5,8-11,14-16H,2-3,6-7,12-13H2,1H3,(H,28,30)
InChIKeyPTZVGEDZWHWBAZ-UHFFFAOYSA-N
XLogP6.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(2-bromophenoxy)-3-methyl-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097243
3-methyl-9-(4-methylphenoxy)-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097396
8-(azepan-1-ylsulfonyl)-9-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097392
9-(2-methylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097380
3-methyl-9-pyridin-3-yloxy-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097250
9-(3,4-dimethylphenoxy)-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097026
2-methyl-8-morpholin-4-ylsulfonyl-9-phenoxy-5H-benzo[b][1,4]benzoxazepin-6-one
CID 53097365
N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097394
3-methyl-9-[[(2R)-oxolan-2-yl]methylamino]-8-piperidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 95081030
ethyl 1-(3-methyl-6-oxo-8-pyrrolidin-1-ylsulfonyl-5H-benzo[b][1,4]benzoxazepin-9-yl)piperidine-4-carboxylate
CID 53097255
N-cyclopentyl-N,3-dimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097351
9-(4-methoxyphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097198

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 53097341) is 8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCCCC3)c(Oc3ccccc3Br)cc1O2.
What is the InChIKey of 8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is PTZVGEDZWHWBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O5S/c1-17-10-11-22-20(14-17)28-26(30)18-15-25(35(31,32)29-12-6-2-3-7-13-29)24(16-23(18)34-22)33-21-9-5-4-8-19(21)27/h4-5,8-11,14-16H,2-3,6-7,12-13H2,1H3,(H,28,30).
What are the key properties of 8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one?
8-(azepan-1-ylsulfonyl)-9-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 557.47 g/mol, XLogP of 6.47, 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-(2-bromophenoxy)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53097341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).