2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide

C20H13BrN2O3 — CID 18571385

IUPAC2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1ccccc1Br
InChIInChI=1S/C20H13BrN2O3/c21-15-6-2-1-5-13(15)19(24)22-12-9-10-17-14(11-12)20(25)23-16-7-3-4-8-18(16)26-17/h1-11H,(H,22,24)(H,23,25)
InChIKeyDQLVQYYCZQOXRC-UHFFFAOYSA-N
MW409.24 g/mol
LogP5.06
Rot. Bonds2

About 2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide

2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide (PubChem CID 18571385) has the molecular formula C20H13BrN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is 2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
PubChem CID18571385
Molecular FormulaC20H13BrN2O3
Molecular Weight409.24 g/mol
Exact Mass408.01
IUPAC Name2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1ccccc1Br
InChIInChI=1S/C20H13BrN2O3/c21-15-6-2-1-5-13(15)19(24)22-12-9-10-17-14(11-12)20(25)23-16-7-3-4-8-18(16)26-17/h1-11H,(H,22,24)(H,23,25)
InChIKeyDQLVQYYCZQOXRC-UHFFFAOYSA-N
XLogP5.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.24
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571394
N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamoyl]-N-sulfanylbenzamide
CID 87972577
2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947389
2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947312
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947537
N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide;(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)thiourea
CID 161493721
3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947707
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
8-amino-5H-benzo[b][1,4]benzoxazepin-6-one;N-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)carbamothioyl]benzamide
CID 158654357
2-methoxy-N-(6-oxo-5H-pyrido[2,3-b][1,4]benzoxazepin-8-yl)benzamide
CID 71703146
N-[4-[(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]acetamide
CID 16801905

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The IUPAC name of 2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide (CID 18571385) is 2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The canonical SMILES for 2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide is O=C(Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The InChIKey is DQLVQYYCZQOXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O3/c21-15-6-2-1-5-13(15)19(24)22-12-9-10-17-14(11-12)20(25)23-16-7-3-4-8-18(16)26-17/h1-11H,(H,22,24)(H,23,25).
What are the key properties of 2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide has a molecular weight of 409.24 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide is sourced from PubChem (CID 18571385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).