[[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate

C36H30F3N3O7S — CID 168861137

About [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate

[[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate (PubChem CID 168861137) has the molecular formula C36H30F3N3O7S and a molecular weight of 705.71 g/mol. Its IUPAC name is [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 168861137
• Molecular Formula: C36H30F3N3O7S
• Molecular Weight: 705.71 g/mol
• Exact Mass: 705.18
• IUPAC Name: [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(C(C)Nc2ccccc2S(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)Cc2ccccc2)c2oc(N3Cc4ccccc4C3)cc(=O)c2c1
• InChI: InChI=1S/C36H30F3N3O7S/c1-22-16-27(34-28(17-22)30(43)19-33(48-34)41-20-25-12-6-7-13-26(25)21-41)23(2)40-29-14-8-9-15-31(29)50(46,47)42(49-35(45)36(37,38)39)32(44)18-24-10-4-3-5-11-24/h3-17,19,23,40H,18,20-21H2,1-2H3
• InChIKey: COZHRDQFQNBPNA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.71
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate (CID 168861137) is [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate is Cc1cc(C(C)Nc2ccccc2S(=O)(=O)N(OC(=O)C(F)(F)F)C(=O)Cc2ccccc2)c2oc(N3Cc4ccccc4C3)cc(=O)c2c1.

What is the InChIKey of [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate?

The InChIKey is COZHRDQFQNBPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N3O7S/c1-22-16-27(34-28(17-22)30(43)19-33(48-34)41-20-25-12-6-7-13-26(25)21-41)23(2)40-29-14-8-9-15-31(29)50(46,47)42(49-35(45)36(37,38)39)32(44)18-24-10-4-3-5-11-24/h3-17,19,23,40H,18,20-21H2,1-2H3.

What are the key properties of [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate?

[[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 705.71 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 168861137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).