1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide

C₂₁H₁₉FN₄O₃ — CID 130299021

About 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide

1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (PubChem CID 130299021) has the molecular formula C₂₁H₁₉FN₄O₃ and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
• PubChem CID: 130299021
• Molecular Formula: C₂₁H₁₉FN₄O₃
• Molecular Weight: 394.41 g/mol
• Exact Mass: 394.14
• IUPAC Name: 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)COc2ccccc21
• InChI: InChI=1S/C21H19FN4O3/c1-25-17-9-5-6-10-18(17)29-13-16(21(25)28)23-20(27)19-15(22)12-26(24-19)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,23,27)/t16-/m0/s1
• InChIKey: DLKPHDIZANRLCN-INIZCTEOSA-N
• XLogP: 2.22
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.41
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (CID 130299021) is 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)COc2ccccc21.

What is the InChIKey of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?

The InChIKey is DLKPHDIZANRLCN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-25-17-9-5-6-10-18(17)29-13-16(21(25)28)23-20(27)19-15(22)12-26(24-19)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,23,27)/t16-/m0/s1.

What are the key properties of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?

1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130299021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130299021 — identifiers, structure, computed properties (public domain)

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