5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C23H23FN6O3 — CID 146225720

About 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 146225720) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 146225720
• Molecular Formula: C23H23FN6O3
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.18
• IUPAC Name: 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(N3CC(F)C3)cc21
• InChI: InChI=1S/C23H23FN6O3/c1-29-18-10-16(30-11-15(24)12-30)7-8-19(18)33-13-17(23(29)32)25-22(31)21-26-20(27-28-21)9-14-5-3-2-4-6-14/h2-8,10,15,17H,9,11-13H2,1H3,(H,25,31)(H,26,27,28)/t17-/m0/s1
• InChIKey: ZJQJZIUSZGPYGD-KRWDZBQOSA-N
• XLogP: 1.71
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 146225720) is 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(N3CC(F)C3)cc21.

What is the InChIKey of 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is ZJQJZIUSZGPYGD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-29-18-10-16(30-11-15(24)12-30)7-8-19(18)33-13-17(23(29)32)25-22(31)21-26-20(27-28-21)9-14-5-3-2-4-6-14/h2-8,10,15,17H,9,11-13H2,1H3,(H,25,31)(H,26,27,28)/t17-/m0/s1.

What are the key properties of 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(3S)-7-(3-fluoroazetidin-1-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146225720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).