[5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate

C31H27F3N4O6S — CID 123644667

About [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate

[5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate (PubChem CID 123644667) has the molecular formula C31H27F3N4O6S and a molecular weight of 640.64 g/mol. Its IUPAC name is [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 123644667
• Molecular Formula: C31H27F3N4O6S
• Molecular Weight: 640.64 g/mol
• Exact Mass: 640.16
• IUPAC Name: [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate
• SMILES: O=C(Cc1ccccc1)N1CCCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(=O)C(F)(F)F)c2)CC1
• InChI: InChI=1S/C31H27F3N4O6S/c32-31(33,34)30(41)44-25-20-23(12-13-24(25)36-45(42,43)26-11-4-9-22-10-5-14-35-28(22)26)29(40)38-16-6-15-37(17-18-38)27(39)19-21-7-2-1-3-8-21/h1-5,7-14,20,36H,6,15-19H2
• InChIKey: OMPNQSCIRZMVOE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate (CID 123644667) is [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate is O=C(Cc1ccccc1)N1CCCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(=O)C(F)(F)F)c2)CC1.

What is the InChIKey of [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate?

The InChIKey is OMPNQSCIRZMVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O6S/c32-31(33,34)30(41)44-25-20-23(12-13-24(25)36-45(42,43)26-11-4-9-22-10-5-14-35-28(22)26)29(40)38-16-6-15-37(17-18-38)27(39)19-21-7-2-1-3-8-21/h1-5,7-14,20,36H,6,15-19H2.

What are the key properties of [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate?

[5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 640.64 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 123644667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).