N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide

C27H28N4O4 — CID 156648122

About N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide

N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide (PubChem CID 156648122) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide
• PubChem CID: 156648122
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide
• SMILES: C=C/C=C\C(=C)Oc1ccnc(C(=O)NC2COc3ccc(C#CC(C)(C)N)cc3N(C)C2=O)c1
• InChI: InChI=1S/C27H28N4O4/c1-6-7-8-18(2)35-20-12-14-29-21(16-20)25(32)30-22-17-34-24-10-9-19(11-13-27(3,4)28)15-23(24)31(5)26(22)33/h6-10,12,14-16,22H,1-2,17,28H2,3-5H3,(H,30,32)/b8-7-
• InChIKey: LCYHZBKMLIYIDJ-FPLPWBNLSA-N
• XLogP: 2.96
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide?

The IUPAC name of N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide (CID 156648122) is N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide.

What is the SMILES notation for N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide?

The canonical SMILES for N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide is C=C/C=C\C(=C)Oc1ccnc(C(=O)NC2COc3ccc(C#CC(C)(C)N)cc3N(C)C2=O)c1.

What is the InChIKey of N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide?

The InChIKey is LCYHZBKMLIYIDJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-6-7-8-18(2)35-20-12-14-29-21(16-20)25(32)30-22-17-34-24-10-9-19(11-13-27(3,4)28)15-23(24)31(5)26(22)33/h6-10,12,14-16,22H,1-2,17,28H2,3-5H3,(H,30,32)/b8-7-.

What are the key properties of N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide?

N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(3-amino-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3Z)-hexa-1,3,5-trien-2-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 156648122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).