7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide

C25H27N5O4 — CID 156648531

About 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide

7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide (PubChem CID 156648531) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
• PubChem CID: 156648531
• Molecular Formula: C25H27N5O4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.21
• IUPAC Name: 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
• SMILES: CN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21.NC(=O)n1cc(Cc2ccccn2)cn1
• InChI: InChI=1S/C15H17NO3.C10H10N4O/c1-15(2,18)8-6-11-4-5-13-12(10-11)16(3)14(17)7-9-19-13;11-10(15)14-7-8(6-13-14)5-9-3-1-2-4-12-9/h4-5,10,18H,7,9H2,1-3H3;1-4,6-7H,5H2,(H2,11,15)
• InChIKey: SDCLXXGOZLVLDO-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 123.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	2.35
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-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide?

The IUPAC name of 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide (CID 156648531) is 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide.

What is the SMILES notation for 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide?

The canonical SMILES for 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide is CN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21.NC(=O)n1cc(Cc2ccccn2)cn1.

What is the InChIKey of 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide?

The InChIKey is SDCLXXGOZLVLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3.C10H10N4O/c1-15(2,18)8-6-11-4-5-13-12(10-11)16(3)14(17)7-9-19-13;11-10(15)14-7-8(6-13-14)5-9-3-1-2-4-12-9/h4-5,10,18H,7,9H2,1-3H3;1-4,6-7H,5H2,(H2,11,15).

What are the key properties of 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide?

7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 156648531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).