2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide

C22H17BrN2O3 — CID 40947312

IUPAC2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide
SMILESCCN1C(=O)c2cc(NC(=O)c3ccccc3Br)ccc2Oc2ccccc21
InChIInChI=1S/C22H17BrN2O3/c1-2-25-18-9-5-6-10-20(18)28-19-12-11-14(13-16(19)22(25)27)24-21(26)15-7-3-4-8-17(15)23/h3-13H,2H2,1H3,(H,24,26)
InChIKeyISEAVJXIRGDXHL-UHFFFAOYSA-N
MW437.29 g/mol
LogP5.47
Rot. Bonds3

About 2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide

2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide (PubChem CID 40947312) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide
PubChem CID40947312
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC Name2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide
SMILESCCN1C(=O)c2cc(NC(=O)c3ccccc3Br)ccc2Oc2ccccc21
InChIInChI=1S/C22H17BrN2O3/c1-2-25-18-9-5-6-10-20(18)28-19-12-11-14(13-16(19)22(25)27)24-21(26)15-7-3-4-8-17(15)23/h3-13H,2H2,1H3,(H,24,26)
InChIKeyISEAVJXIRGDXHL-UHFFFAOYSA-N
XLogP5.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
CID 40947269
2-ethoxy-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947309
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propane-1-sulfonamide
CID 40889041
2-bromo-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571385
[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid
CID 174190215
[2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate
CID 40947157
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947161
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 20933384
methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563041
5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide
CID 53132952
5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one
CID 168514850
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 40889087

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide?
The IUPAC name of 2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide (CID 40947312) is 2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide?
The canonical SMILES for 2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide is CCN1C(=O)c2cc(NC(=O)c3ccccc3Br)ccc2Oc2ccccc21.
What is the InChIKey of 2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide?
The InChIKey is ISEAVJXIRGDXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O3/c1-2-25-18-9-5-6-10-20(18)28-19-12-11-14(13-16(19)22(25)27)24-21(26)15-7-3-4-8-17(15)23/h3-13H,2H2,1H3,(H,24,26).
What are the key properties of 2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide?
2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide has a molecular weight of 437.29 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide is sourced from PubChem (CID 40947312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).