7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide

C28H27N3O6 — CID 156648215

About 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide

7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide (PubChem CID 156648215) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide
• PubChem CID: 156648215
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide
• SMILES: COC1(C#Cc2ccc3c(c2)N(C)C(=O)CCO3)COC1.NC(=O)c1cc(Oc2ccccc2)ccn1
• InChI: InChI=1S/C16H17NO4.C12H10N2O2/c1-17-13-9-12(5-7-16(19-2)10-20-11-16)3-4-14(13)21-8-6-15(17)18;13-12(15)11-8-10(6-7-14-11)16-9-4-2-1-3-5-9/h3-4,9H,6,8,10-11H2,1-2H3;1-8H,(H2,13,15)
• InChIKey: PYOFCNIXNXVCGC-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 113.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide?

The IUPAC name of 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide (CID 156648215) is 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide.

What is the SMILES notation for 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide?

The canonical SMILES for 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide is COC1(C#Cc2ccc3c(c2)N(C)C(=O)CCO3)COC1.NC(=O)c1cc(Oc2ccccc2)ccn1.

What is the InChIKey of 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide?

The InChIKey is PYOFCNIXNXVCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4.C12H10N2O2/c1-17-13-9-12(5-7-16(19-2)10-20-11-16)3-4-14(13)21-8-6-15(17)18;13-12(15)11-8-10(6-7-14-11)16-9-4-2-1-3-5-9/h3-4,9H,6,8,10-11H2,1-2H3;1-8H,(H2,13,15).

What are the key properties of 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide?

7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide is sourced from PubChem (CID 156648215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).