5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide

C27H22Cl4N2O4 — CID 58176423

About 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide

5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide (PubChem CID 58176423) has the molecular formula C27H22Cl4N2O4 and a molecular weight of 580.30 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide
• PubChem CID: 58176423
• Molecular Formula: C27H22Cl4N2O4
• Molecular Weight: 580.30 g/mol
• Exact Mass: 578.03
• IUPAC Name: 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide
• SMILES: CO[C@@H](C)COc1ccc(Cl)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2CC1=O
• InChI: InChI=1S/C27H22Cl4N2O4/c1-14(36-2)13-37-23-8-7-16(28)10-19(23)27(35)33-26-22(34)9-15-5-3-4-6-18(15)25(32-26)24-20(30)11-17(29)12-21(24)31/h3-8,10-12,14,26H,9,13H2,1-2H3,(H,33,35)/t14-,26?/m0/s1
• InChIKey: POLIWVGBWNOVHC-BAHZEXJQSA-N
• XLogP: 6.43
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.30
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide?

The IUPAC name of 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide (CID 58176423) is 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide.

What is the SMILES notation for 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide?

The canonical SMILES for 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide is CO[C@@H](C)COc1ccc(Cl)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2CC1=O.

What is the InChIKey of 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide?

The InChIKey is POLIWVGBWNOVHC-BAHZEXJQSA-N. The full InChI is InChI=1S/C27H22Cl4N2O4/c1-14(36-2)13-37-23-8-7-16(28)10-19(23)27(35)33-26-22(34)9-15-5-3-4-6-18(15)25(32-26)24-20(30)11-17(29)12-21(24)31/h3-8,10-12,14,26H,9,13H2,1-2H3,(H,33,35)/t14-,26?/m0/s1.

What are the key properties of 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide?

5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide has a molecular weight of 580.30 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2S)-2-methoxypropoxy]-N-[4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]benzamide is sourced from PubChem (CID 58176423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).