N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide

C82H74Br4F2N20O12 — CID 158722330

About N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide

N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide (PubChem CID 158722330) has the molecular formula C82H74Br4F2N20O12 and a molecular weight of 1889.23 g/mol. Its IUPAC name is N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 158722330
• Molecular Formula: C82H74Br4F2N20O12
• Molecular Weight: 1889.23 g/mol
• Exact Mass: 1884.25
• IUPAC Name: N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide
• SMILES: CN1C(=O)C(NC(=O)n2cc(Cc3cccc(F)n3)cn2)COc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccc(F)n3)cn2)COc2ccc(Br)cc21.Cc1cccc(Cc2cnn(C(=O)NC3COc4ccc(Br)cc4N(C)C3=O)c2)n1.Cc1cccc(Cc2cnn(C(=O)N[C@@H]3COc4ccc(Br)cc4N(C)C3=O)c2)n1
• InChI: InChI=1S/2C21H20BrN5O3.2C20H17BrFN5O3/c2*1-13-4-3-5-16(24-13)8-14-10-23-27(11-14)21(29)25-17-12-30-19-7-6-15(22)9-18(19)26(2)20(17)28;2*1-26-16-8-13(21)5-6-17(16)30-11-15(19(26)28)25-20(29)27-10-12(9-23-27)7-14-3-2-4-18(22)24-14/h2*3-7,9-11,17H,8,12H2,1-2H3,(H,25,29);2*2-6,8-10,15H,7,11H2,1H3,(H,25,29)/t17-;;15-;/m1.1./s1
• InChIKey: IKBLKDXABWZCSP-KLDIGINYSA-N
• XLogP: 11.35
• TPSA: 357.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.23
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide (CID 158722330) is N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide.

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

The canonical SMILES for N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide is CN1C(=O)C(NC(=O)n2cc(Cc3cccc(F)n3)cn2)COc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccc(F)n3)cn2)COc2ccc(Br)cc21.Cc1cccc(Cc2cnn(C(=O)NC3COc4ccc(Br)cc4N(C)C3=O)c2)n1.Cc1cccc(Cc2cnn(C(=O)N[C@@H]3COc4ccc(Br)cc4N(C)C3=O)c2)n1.

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

The InChIKey is IKBLKDXABWZCSP-KLDIGINYSA-N. The full InChI is InChI=1S/2C21H20BrN5O3.2C20H17BrFN5O3/c2*1-13-4-3-5-16(24-13)8-14-10-23-27(11-14)21(29)25-17-12-30-19-7-6-15(22)9-18(19)26(2)20(17)28;2*1-26-16-8-13(21)5-6-17(16)30-11-15(19(26)28)25-20(29)27-10-12(9-23-27)7-14-3-2-4-18(22)24-14/h2*3-7,9-11,17H,8,12H2,1-2H3,(H,25,29);2*2-6,8-10,15H,7,11H2,1H3,(H,25,29)/t17-;;15-;/m1.1./s1.

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

N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide has a molecular weight of 1889.23 g/mol, XLogP of 11.35, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 158722330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).