4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide

C29H27FN4O5 — CID 156630143

About 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide

4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide (PubChem CID 156630143) has the molecular formula C29H27FN4O5 and a molecular weight of 530.56 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
• PubChem CID: 156630143
• Molecular Formula: C29H27FN4O5
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.20
• IUPAC Name: 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
• SMILES: CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccc(F)cc3)cn2)COc2ccc(C#CC3(O)CC4(COC4)C3)cc21
• InChI: InChI=1S/C29H27FN4O5/c1-33-24-11-20(8-9-29(37)15-28(16-29)17-38-18-28)4-7-25(24)39-14-23(26(33)35)32-27(36)34-13-21(12-31-34)10-19-2-5-22(30)6-3-19/h2-7,11-13,23,37H,10,14-18H2,1H3,(H,32,36)/t23-/m1/s1
• InChIKey: YNYBQWOKNUAKFB-HSZRJFAPSA-N
• XLogP: 2.49
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	2.49
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 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?

The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide (CID 156630143) is 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide.

What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?

The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide is CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccc(F)cc3)cn2)COc2ccc(C#CC3(O)CC4(COC4)C3)cc21.

What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?

The InChIKey is YNYBQWOKNUAKFB-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H27FN4O5/c1-33-24-11-20(8-9-29(37)15-28(16-29)17-38-18-28)4-7-25(24)39-14-23(26(33)35)32-27(36)34-13-21(12-31-34)10-19-2-5-22(30)6-3-19/h2-7,11-13,23,37H,10,14-18H2,1H3,(H,32,36)/t23-/m1/s1.

What are the key properties of 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?

4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide has a molecular weight of 530.56 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide is sourced from PubChem (CID 156630143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).