4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide

C104H100F2N18O16 — CID 160647366

About 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide

4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide (PubChem CID 160647366) has the molecular formula C104H100F2N18O16 and a molecular weight of 1896.05 g/mol. Its IUPAC name is 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide
• PubChem CID: 160647366
• Molecular Formula: C104H100F2N18O16
• Molecular Weight: 1896.05 g/mol
• Exact Mass: 1894.75
• IUPAC Name: 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide
• SMILES: CN1C(=O)C(NC(=O)c2cc(Cc3cccc(F)n3)ccn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3cccnc3)cn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2cc(Cc3cccc(F)n3)ccn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccnc3)cn2)COc2ccc(C#CC(C)(C)O)cc21
• InChI: InChI=1S/2C27H25FN4O4.2C25H25N5O4/c2*1-27(2,35)11-9-17-7-8-23-22(15-17)32(3)26(34)21(16-36-23)31-25(33)20-14-18(10-12-29-20)13-19-5-4-6-24(28)30-19;2*1-25(2,33)9-8-17-6-7-22-21(12-17)29(3)23(31)20(16-34-22)28-24(32)30-15-19(14-27-30)11-18-5-4-10-26-13-18/h2*4-8,10,12,14-15,21,35H,13,16H2,1-3H3,(H,31,33);2*4-7,10,12-15,20,33H,11,16H2,1-3H3,(H,28,32)/t21-;;20-;/m1.1./s1
• InChIKey: RJYQHOJQXYGANV-QRDZCPPWSA-N
• XLogP: 8.91
• TPSA: 428.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1896.05
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide?

The IUPAC name of 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide (CID 160647366) is 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide.

What is the SMILES notation for 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide?

The canonical SMILES for 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide is CN1C(=O)C(NC(=O)c2cc(Cc3cccc(F)n3)ccn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3cccnc3)cn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2cc(Cc3cccc(F)n3)ccn2)COc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccnc3)cn2)COc2ccc(C#CC(C)(C)O)cc21.

What is the InChIKey of 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide?

The InChIKey is RJYQHOJQXYGANV-QRDZCPPWSA-N. The full InChI is InChI=1S/2C27H25FN4O4.2C25H25N5O4/c2*1-27(2,35)11-9-17-7-8-23-22(15-17)32(3)26(34)21(16-36-23)31-25(33)20-14-18(10-12-29-20)13-19-5-4-6-24(28)30-19;2*1-25(2,33)9-8-17-6-7-22-21(12-17)29(3)23(31)20(16-34-22)28-24(32)30-15-19(14-27-30)11-18-5-4-10-26-13-18/h2*4-8,10,12,14-15,21,35H,13,16H2,1-3H3,(H,31,33);2*4-7,10,12-15,20,33H,11,16H2,1-3H3,(H,28,32)/t21-;;20-;/m1.1./s1.

What are the key properties of 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide?

4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide has a molecular weight of 1896.05 g/mol, XLogP of 8.91, 14 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-fluoro-2-pyridinyl)methyl]-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;4-[(6-fluoro-2-pyridinyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide;N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(pyridin-3-ylmethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 160647366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).