4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide

C21H23BrN2O3 — CID 40886875

IUPAC4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(Br)cc3)ccc21
InChIInChI=1S/C21H23BrN2O3/c1-4-11-24-17-10-9-16(12-18(17)27-13-21(2,3)20(24)26)23-19(25)14-5-7-15(22)8-6-14/h5-10,12H,4,11,13H2,1-3H3,(H,23,25)
InChIKeyJCWARLROJYQDEA-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.86
Rot. Bonds4

About 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide

4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide (PubChem CID 40886875) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
PubChem CID40886875
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(Br)cc3)ccc21
InChIInChI=1S/C21H23BrN2O3/c1-4-11-24-17-10-9-16(12-18(17)27-13-21(2,3)20(24)26)23-19(25)14-5-7-15(22)8-6-14/h5-10,12H,4,11,13H2,1-3H3,(H,23,25)
InChIKeyJCWARLROJYQDEA-UHFFFAOYSA-N
XLogP4.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886812
4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide
CID 40886989
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956841
1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377690
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide
CID 40886831
5-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-methoxybenzamide
CID 40886841
benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate
CID 40886862
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)naphthalene-2-carboxamide
CID 40886780
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-methyl-4-nitrobenzamide
CID 40887158
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)cyclopropanecarboxamide
CID 40887557
8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 123478301

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide?
The IUPAC name of 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide (CID 40886875) is 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide?
The canonical SMILES for 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide is CCCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(Br)cc3)ccc21.
What is the InChIKey of 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide?
The InChIKey is JCWARLROJYQDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-4-11-24-17-10-9-16(12-18(17)27-13-21(2,3)20(24)26)23-19(25)14-5-7-15(22)8-6-14/h5-10,12H,4,11,13H2,1-3H3,(H,23,25).
What are the key properties of 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide?
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide has a molecular weight of 431.33 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide is sourced from PubChem (CID 40886875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).