3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide

C20H12BrClN2O3 — CID 40947707

IUPAC3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2)c1cccc(Br)c1
InChIInChI=1S/C20H12BrClN2O3/c21-12-3-1-2-11(8-12)19(25)23-14-5-7-17-15(10-14)20(26)24-16-9-13(22)4-6-18(16)27-17/h1-10H,(H,23,25)(H,24,26)
InChIKeySRNKFPSKYRBGCG-UHFFFAOYSA-N
MW443.68 g/mol
LogP5.71
Rot. Bonds2

About 3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide

3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide (PubChem CID 40947707) has the molecular formula C20H12BrClN2O3 and a molecular weight of 443.68 g/mol. Its IUPAC name is 3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
PubChem CID40947707
Molecular FormulaC20H12BrClN2O3
Molecular Weight443.68 g/mol
Exact Mass441.97
IUPAC Name3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2)c1cccc(Br)c1
InChIInChI=1S/C20H12BrClN2O3/c21-12-3-1-2-11(8-12)19(25)23-14-5-7-17-15(10-14)20(26)24-16-9-13(22)4-6-18(16)27-17/h1-10H,(H,23,25)(H,24,26)
InChIKeySRNKFPSKYRBGCG-UHFFFAOYSA-N
XLogP5.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 55.71
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
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947636
3-methyl-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571394
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dimethoxybenzamide
CID 16801900
3-methoxy-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947544
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide
CID 40947609
2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571385
3-bromo-N-(3-chloro-4-fluorophenyl)benzamide
CID 789113
2-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889281
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 40947685
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]-3-methylphenyl]acetamide
CID 40889321
4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889288

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The IUPAC name of 3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide (CID 40947707) is 3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The canonical SMILES for 3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide is O=C(Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
The InChIKey is SRNKFPSKYRBGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClN2O3/c21-12-3-1-2-11(8-12)19(25)23-14-5-7-17-15(10-14)20(26)24-16-9-13(22)4-6-18(16)27-17/h1-10H,(H,23,25)(H,24,26).
What are the key properties of 3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide?
3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide has a molecular weight of 443.68 g/mol, XLogP of 5.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide is sourced from PubChem (CID 40947707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).