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

C22H25BrN2O3 — CID 40886989

IUPAC4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(Br)cc3)ccc21
InChIInChI=1S/C22H25BrN2O3/c1-14(2)12-25-18-10-9-17(11-19(18)28-13-22(3,4)21(25)27)24-20(26)15-5-7-16(23)8-6-15/h5-11,14H,12-13H2,1-4H3,(H,24,26)
InChIKeyLQKPPGUARHBKCY-UHFFFAOYSA-N
MW445.36 g/mol
LogP5.11
Rot. Bonds4

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

4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide (PubChem CID 40886989) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide
PubChem CID40886989
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(Br)cc3)ccc21
InChIInChI=1S/C22H25BrN2O3/c1-14(2)12-25-18-10-9-17(11-19(18)28-13-22(3,4)21(25)27)24-20(26)15-5-7-16(23)8-6-15/h5-11,14H,12-13H2,1-4H3,(H,24,26)
InChIKeyLQKPPGUARHBKCY-UHFFFAOYSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide?
The IUPAC name of 4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide (CID 40886989) is 4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide is CC(C)CN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(Br)cc3)ccc21.
What is the InChIKey of 4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide?
The InChIKey is LQKPPGUARHBKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-14(2)12-25-18-10-9-17(11-19(18)28-13-22(3,4)21(25)27)24-20(26)15-5-7-16(23)8-6-15/h5-11,14H,12-13H2,1-4H3,(H,24,26).
What are the key properties of 4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide?
4-bromo-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide has a molecular weight of 445.36 g/mol, XLogP of 5.11, 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-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]benzamide is sourced from PubChem (CID 40886989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).