2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

C28H28BrNO7 — CID 68919958

About 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68919958) has the molecular formula C28H28BrNO7 and a molecular weight of 570.44 g/mol. Its IUPAC name is 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
• PubChem CID: 68919958
• Molecular Formula: C28H28BrNO7
• Molecular Weight: 570.44 g/mol
• Exact Mass: 569.10
• IUPAC Name: 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
• SMILES: COc1ccc(CN2C(=O)C(CC(=O)O)OC(c3cccc(OC)c3C)c3cc(Br)ccc32)c(OC)c1
• InChI: InChI=1S/C28H28BrNO7/c1-16-20(6-5-7-23(16)35-3)27-21-12-18(29)9-11-22(21)30(28(33)25(37-27)14-26(31)32)15-17-8-10-19(34-2)13-24(17)36-4/h5-13,25,27H,14-15H2,1-4H3,(H,31,32)
• InChIKey: BXGCAROHWLJVFQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.44
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The IUPAC name of 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 68919958) is 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

What is the SMILES notation for 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The canonical SMILES for 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is COc1ccc(CN2C(=O)C(CC(=O)O)OC(c3cccc(OC)c3C)c3cc(Br)ccc32)c(OC)c1.

What is the InChIKey of 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The InChIKey is BXGCAROHWLJVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrNO7/c1-16-20(6-5-7-23(16)35-3)27-21-12-18(29)9-11-22(21)30(28(33)25(37-27)14-26(31)32)15-17-8-10-19(34-2)13-24(17)36-4/h5-13,25,27H,14-15H2,1-4H3,(H,31,32).

What are the key properties of 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 570.44 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68919958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).