methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide

C26H25N3O6 — CID 156648298

About methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide

methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide (PubChem CID 156648298) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide
• PubChem CID: 156648298
• Molecular Formula: C26H25N3O6
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.17
• IUPAC Name: methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide
• SMILES: COC(=O)C#Cc1ccc2c(c1)N(C)C(=O)CCO2.NC(=O)c1cc(Oc2ccccc2)ccn1.[H][H]
• InChI: InChI=1S/C14H13NO4.C12H10N2O2.H2/c1-15-11-9-10(4-6-14(17)18-2)3-5-12(11)19-8-7-13(15)16;13-12(15)11-8-10(6-7-14-11)16-9-4-2-1-3-5-9;/h3,5,9H,7-8H2,1-2H3;1-8H,(H2,13,15);1H
• InChIKey: CFTPKPCIZRTDQE-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 121.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	3.18
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 methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide?

The IUPAC name of methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide (CID 156648298) is methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide.

What is the SMILES notation for methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide?

The canonical SMILES for methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide is COC(=O)C#Cc1ccc2c(c1)N(C)C(=O)CCO2.NC(=O)c1cc(Oc2ccccc2)ccn1.[H][H].

What is the InChIKey of methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide?

The InChIKey is CFTPKPCIZRTDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4.C12H10N2O2.H2/c1-15-11-9-10(4-6-14(17)18-2)3-5-12(11)19-8-7-13(15)16;13-12(15)11-8-10(6-7-14-11)16-9-4-2-1-3-5-9;/h3,5,9H,7-8H2,1-2H3;1-8H,(H2,13,15);1H.

What are the key properties of methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide?

methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide is sourced from PubChem (CID 156648298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).