5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide

C17H14BrClN2O3 — CID 44963927

IUPAC5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
SMILESCN1CCOc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2C1=O
InChIInChI=1S/C17H14BrClN2O3/c1-21-6-7-24-15-5-3-11(9-13(15)17(21)23)20-16(22)12-8-10(18)2-4-14(12)19/h2-5,8-9H,6-7H2,1H3,(H,20,22)
InChIKeyURONIKQQQZYBPB-UHFFFAOYSA-N
MW409.67 g/mol
LogP3.82
Rot. Bonds2

About 5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide

5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide (PubChem CID 44963927) has the molecular formula C17H14BrClN2O3 and a molecular weight of 409.67 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
PubChem CID44963927
Molecular FormulaC17H14BrClN2O3
Molecular Weight409.67 g/mol
Exact Mass407.99
IUPAC Name5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
SMILESCN1CCOc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2C1=O
InChIInChI=1S/C17H14BrClN2O3/c1-21-6-7-24-15-5-3-11(9-13(15)17(21)23)20-16(22)12-8-10(18)2-4-14(12)19/h2-5,8-9H,6-7H2,1H3,(H,20,22)
InChIKeyURONIKQQQZYBPB-UHFFFAOYSA-N
XLogP3.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.67
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 40957925
7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853391
2-chloro-6-fluoro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 18571527
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide
CID 18571551
2-(difluoromethylsulfonyl)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide
CID 71806552
3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-1-benzofuran-2-carboxamide
CID 171138531
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)cyclopentanecarboxamide
CID 16812651
2-chloro-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 110639571
(2S)-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)oxolane-2-carboxamide
CID 40957932
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide
CID 44963923
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
5-bromo-2-chloro-N-(3-chloro-4-morpholin-4-ylphenyl)benzamide
CID 3540597

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide?
The IUPAC name of 5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide (CID 44963927) is 5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide is CN1CCOc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2C1=O.
What is the InChIKey of 5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide?
The InChIKey is URONIKQQQZYBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O3/c1-21-6-7-24-15-5-3-11(9-13(15)17(21)23)20-16(22)12-8-10(18)2-4-14(12)19/h2-5,8-9H,6-7H2,1H3,(H,20,22).
What are the key properties of 5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide?
5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide has a molecular weight of 409.67 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzamide is sourced from PubChem (CID 44963927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).