methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate

C24H24N2O4 — CID 45166488

About methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate

methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate (PubChem CID 45166488) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
• PubChem CID: 45166488
• Molecular Formula: C24H24N2O4
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.17
• IUPAC Name: methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN2CCOc3ccc(C(O)c4cccnc4)cc3C2)cc1
• InChI: InChI=1S/C24H24N2O4/c1-29-24(28)18-6-4-17(5-7-18)15-26-11-12-30-22-9-8-19(13-21(22)16-26)23(27)20-3-2-10-25-14-20/h2-10,13-14,23,27H,11-12,15-16H2,1H3
• InChIKey: IRCZHNDYSGGILE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate (CID 45166488) is methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCOc3ccc(C(O)c4cccnc4)cc3C2)cc1.

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

The InChIKey is IRCZHNDYSGGILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-29-24(28)18-6-4-17(5-7-18)15-26-11-12-30-22-9-8-19(13-21(22)16-26)23(27)20-3-2-10-25-14-20/h2-10,13-14,23,27H,11-12,15-16H2,1H3.

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

methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate has a molecular weight of 404.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate is sourced from PubChem (CID 45166488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).