(7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid

C21H25F3N4O7S2 — CID 87354452

About (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid

(7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid (PubChem CID 87354452) has the molecular formula C21H25F3N4O7S2 and a molecular weight of 566.58 g/mol. Its IUPAC name is (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid.

Molecular Properties

• Compound Name: (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid
• PubChem CID: 87354452
• Molecular Formula: C21H25F3N4O7S2
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.11
• IUPAC Name: (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid
• SMILES: CS(=O)(=O)O.CS(=O)(=O)O.N[C@@H]1Cc2ccc3[nH]ncc3c2CN(Cc2ccc(C(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C19H17F3N4O.2CH4O3S/c20-19(21,22)13-4-1-11(2-5-13)9-26-10-15-12(7-16(23)18(26)27)3-6-17-14(15)8-24-25-17;2*1-5(2,3)4/h1-6,8,16H,7,9-10,23H2,(H,24,25);2*1H3,(H,2,3,4)/t16-;;/m1../s1
• InChIKey: ZNULMSUODKQHJV-GGMCWBHBSA-N
• XLogP: 2.00
• TPSA: 183.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid?

The IUPAC name of (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid (CID 87354452) is (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid.

What is the SMILES notation for (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid?

The canonical SMILES for (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.N[C@@H]1Cc2ccc3[nH]ncc3c2CN(Cc2ccc(C(F)(F)F)cc2)C1=O.

What is the InChIKey of (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid?

The InChIKey is ZNULMSUODKQHJV-GGMCWBHBSA-N. The full InChI is InChI=1S/C19H17F3N4O.2CH4O3S/c20-19(21,22)13-4-1-11(2-5-13)9-26-10-15-12(7-16(23)18(26)27)3-6-17-14(15)8-24-25-17;2*1-5(2,3)4/h1-6,8,16H,7,9-10,23H2,(H,24,25);2*1H3,(H,2,3,4)/t16-;;/m1../s1.

What are the key properties of (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid?

(7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid has a molecular weight of 566.58 g/mol, XLogP of 2.00, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-amino-9-[[4-(trifluoromethyl)phenyl]methyl]-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one;methanesulfonic acid is sourced from PubChem (CID 87354452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).