2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

C18H15ClFNO4 — CID 68919181

About 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68919181) has the molecular formula C18H15ClFNO4 and a molecular weight of 363.77 g/mol. Its IUPAC name is 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
• PubChem CID: 68919181
• Molecular Formula: C18H15ClFNO4
• Molecular Weight: 363.77 g/mol
• Exact Mass: 363.07
• IUPAC Name: 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
• SMILES: Cc1c(F)cccc1C1OC(CC(=O)O)C(=O)Nc2ccc(Cl)cc21
• InChI: InChI=1S/C18H15ClFNO4/c1-9-11(3-2-4-13(9)20)17-12-7-10(19)5-6-14(12)21-18(24)15(25-17)8-16(22)23/h2-7,15,17H,8H2,1H3,(H,21,24)(H,22,23)
• InChIKey: PGZQLFVQXFDZPL-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.77
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

The IUPAC name of 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (CID 68919181) is 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

What is the SMILES notation for 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

The canonical SMILES for 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is Cc1c(F)cccc1C1OC(CC(=O)O)C(=O)Nc2ccc(Cl)cc21.

What is the InChIKey of 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

The InChIKey is PGZQLFVQXFDZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO4/c1-9-11(3-2-4-13(9)20)17-12-7-10(19)5-6-14(12)21-18(24)15(25-17)8-16(22)23/h2-7,15,17H,8H2,1H3,(H,21,24)(H,22,23).

What are the key properties of 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 363.77 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68919181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).