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

C29H29N3O6 — CID 156648191

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

7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide (PubChem CID 156648191) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is 7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide
• PubChem CID: 156648191
• Molecular Formula: C29H29N3O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.21
• IUPAC Name: 7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide
• SMILES: CN1C(=O)CCOc2ccc(C#CC3(O)CCOCC3)cc21.NC(=O)c1cc(Oc2ccccc2)ccn1
• InChI: InChI=1S/C17H19NO4.C12H10N2O2/c1-18-14-12-13(2-3-15(14)22-9-5-16(18)19)4-6-17(20)7-10-21-11-8-17;13-12(15)11-8-10(6-7-14-11)16-9-4-2-1-3-5-9/h2-3,12,20H,5,7-11H2,1H3;1-8H,(H2,13,15)
• InChIKey: CZTLZSHJTLHIPS-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
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-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide?

The IUPAC name of 7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide (CID 156648191) is 7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide.

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

The canonical SMILES for 7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide is CN1C(=O)CCOc2ccc(C#CC3(O)CCOCC3)cc21.NC(=O)c1cc(Oc2ccccc2)ccn1.

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

The InChIKey is CZTLZSHJTLHIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4.C12H10N2O2/c1-18-14-12-13(2-3-15(14)22-9-5-16(18)19)4-6-17(20)7-10-21-11-8-17;13-12(15)11-8-10(6-7-14-11)16-9-4-2-1-3-5-9/h2-3,12,20H,5,7-11H2,1H3;1-8H,(H2,13,15).

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

7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-hydroxyoxan-4-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide is sourced from PubChem (CID 156648191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).