1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C27H28N4O2 — CID 118756230

About 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 118756230) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 118756230
• Molecular Formula: C27H28N4O2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.22
• IUPAC Name: 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: CN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)c1cc3ccccc3[nH]1)CCO2
• InChI: InChI=1S/C27H28N4O2/c1-30(13-11-23-7-4-5-12-28-23)18-20-9-10-26-22(16-20)19-31(14-15-33-26)27(32)25-17-21-6-2-3-8-24(21)29-25/h2-10,12,16-17,29H,11,13-15,18-19H2,1H3
• InChIKey: QVNDIQBEDMBHBW-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 118756230) is 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)c1cc3ccccc3[nH]1)CCO2.

What is the InChIKey of 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is QVNDIQBEDMBHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-30(13-11-23-7-4-5-12-28-23)18-20-9-10-26-22(16-20)19-31(14-15-33-26)27(32)25-17-21-6-2-3-8-24(21)29-25/h2-10,12,16-17,29H,11,13-15,18-19H2,1H3.

What are the key properties of 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 440.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-indol-2-yl-[7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 118756230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).