3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid

C37H37FN6O7 — CID 123968120

About 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 123968120) has the molecular formula C37H37FN6O7 and a molecular weight of 696.74 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid
• PubChem CID: 123968120
• Molecular Formula: C37H37FN6O7
• Molecular Weight: 696.74 g/mol
• Exact Mass: 696.27
• IUPAC Name: 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(C(=O)NC(Cc2ccc(C3=NOC(c4ccc(NC(=O)OC(C)(C)C)cc4)=CCC3C)c(F)c2)C(=O)O)nn1-c1ccc(N=O)cc1
• InChI: InChI=1S/C37H37FN6O7/c1-21-6-17-32(24-8-10-25(11-9-24)39-36(48)50-37(3,4)5)51-43-33(21)28-16-7-23(19-29(28)38)20-31(35(46)47)40-34(45)30-18-22(2)44(41-30)27-14-12-26(42-49)13-15-27/h7-19,21,31H,6,20H2,1-5H3,(H,39,48)(H,40,45)(H,46,47)
• InChIKey: UPWVQNBDHRNUSS-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 173.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.74
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid (CID 123968120) is 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid is Cc1cc(C(=O)NC(Cc2ccc(C3=NOC(c4ccc(NC(=O)OC(C)(C)C)cc4)=CCC3C)c(F)c2)C(=O)O)nn1-c1ccc(N=O)cc1.

What is the InChIKey of 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid?

The InChIKey is UPWVQNBDHRNUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O7/c1-21-6-17-32(24-8-10-25(11-9-24)39-36(48)50-37(3,4)5)51-43-33(21)28-16-7-23(19-29(28)38)20-31(35(46)47)40-34(45)30-18-22(2)44(41-30)27-14-12-26(42-49)13-15-27/h7-19,21,31H,6,20H2,1-5H3,(H,39,48)(H,40,45)(H,46,47).

What are the key properties of 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid?

3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 696.74 g/mol, XLogP of 7.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydrooxazepin-3-yl]phenyl]-2-[[5-methyl-1-(4-nitrosophenyl)pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 123968120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).