2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide

C23H30N4O3 — CID 28668134

About 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide

2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide (PubChem CID 28668134) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide
• PubChem CID: 28668134
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide
• SMILES: C[C@H]1CN(CC(=O)NC[C@H](c2cccnc2)N2CCOCC2)Cc2ccccc2O1
• InChI: InChI=1S/C23H30N4O3/c1-18-15-26(16-20-5-2-3-7-22(20)30-18)17-23(28)25-14-21(19-6-4-8-24-13-19)27-9-11-29-12-10-27/h2-8,13,18,21H,9-12,14-17H2,1H3,(H,25,28)/t18-,21+/m0/s1
• InChIKey: NMSVSULXQVDDIK-GHTZIAJQSA-N
• XLogP: 1.85
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide?

The IUPAC name of 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide (CID 28668134) is 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide.

What is the SMILES notation for 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide?

The canonical SMILES for 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide is C[C@H]1CN(CC(=O)NC[C@H](c2cccnc2)N2CCOCC2)Cc2ccccc2O1.

What is the InChIKey of 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide?

The InChIKey is NMSVSULXQVDDIK-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-18-15-26(16-20-5-2-3-7-22(20)30-18)17-23(28)25-14-21(19-6-4-8-24-13-19)27-9-11-29-12-10-27/h2-8,13,18,21H,9-12,14-17H2,1H3,(H,25,28)/t18-,21+/m0/s1.

What are the key properties of 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide?

2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide has a molecular weight of 410.52 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide is sourced from PubChem (CID 28668134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).