(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide

C26H23F2N3O3 — CID 10298425

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide (PubChem CID 10298425) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide
• PubChem CID: 10298425
• Molecular Formula: C26H23F2N3O3
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.17
• IUPAC Name: (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide
• SMILES: Cc1cccc2c1C(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccccc1N2
• InChI: InChI=1S/C26H23F2N3O3/c1-14-6-5-9-21-23(14)25(33)24(19-7-3-4-8-20(19)30-21)31-26(34)15(2)29-22(32)12-16-10-17(27)13-18(28)11-16/h3-11,13,15,24,30H,12H2,1-2H3,(H,29,32)(H,31,34)/t15-,24?/m0/s1
• InChIKey: DMUNXKCQHJHWRW-FZADBTJQSA-N
• XLogP: 4.12
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide?

The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide (CID 10298425) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide.

What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide?

The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide is Cc1cccc2c1C(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccccc1N2.

What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide?

The InChIKey is DMUNXKCQHJHWRW-FZADBTJQSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-14-6-5-9-21-23(14)25(33)24(19-7-3-4-8-20(19)30-21)31-26(34)15(2)29-22(32)12-16-10-17(27)13-18(28)11-16/h3-11,13,15,24,30H,12H2,1-2H3,(H,29,32)(H,31,34)/t15-,24?/m0/s1.

What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide?

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide has a molecular weight of 463.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(4-methyl-5-oxo-6,11-dihydrobenzo[b][1]benzazepin-6-yl)propanamide is sourced from PubChem (CID 10298425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).