3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid

C23H22FN5O5 — CID 146226045

About 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid

3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid (PubChem CID 146226045) has the molecular formula C23H22FN5O5 and a molecular weight of 467.46 g/mol. Its IUPAC name is 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
• PubChem CID: 146226045
• Molecular Formula: C23H22FN5O5
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.16
• IUPAC Name: 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
• SMILES: CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)COc2ccc(CCC(=O)O)cc21
• InChI: InChI=1S/C23H22FN5O5/c1-28-18-10-14(7-9-20(30)31)6-8-19(18)34-12-17(23(28)33)26-22(32)21-25-13-29(27-21)11-15-4-2-3-5-16(15)24/h2-6,8,10,13,17H,7,9,11-12H2,1H3,(H,26,32)(H,30,31)/t17-/m0/s1
• InChIKey: BKIFXXFBLGACTI-KRWDZBQOSA-N
• XLogP: 1.64
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid?

The IUPAC name of 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid (CID 146226045) is 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid.

What is the SMILES notation for 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid?

The canonical SMILES for 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)COc2ccc(CCC(=O)O)cc21.

What is the InChIKey of 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid?

The InChIKey is BKIFXXFBLGACTI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22FN5O5/c1-28-18-10-14(7-9-20(30)31)6-8-19(18)34-12-17(23(28)33)26-22(32)21-25-13-29(27-21)11-15-4-2-3-5-16(15)24/h2-6,8,10,13,17H,7,9,11-12H2,1H3,(H,26,32)(H,30,31)/t17-/m0/s1.

What are the key properties of 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid?

3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid has a molecular weight of 467.46 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid is sourced from PubChem (CID 146226045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).