Agn-PC-0loe4S

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Basic information

CAS: 6066-63-3
Standard SMILES: COc1cc(C2C3=CCC4C(=O)N(Cc5ccccc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c(Br)c(Br)c1O
InChIKey: IVKFAQHMVVEYEV-UHFFFAOYSA-N
Molecular formula: C40H31Br2ClFN3O6
Average molar mass: 863.9 g/mol
Monoisotopic mass: 861.02522

Names & identifiers

Preferred name: Agn-PC-0loe4S
IUPAC: 2-benzyl-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

Names & synonyms

AGN-PC-0LOE4SDTXSID704096472-Benzyl-6a-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluoroanilino)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

Database identifiers

CAS: 6066-63-3
PubChem CID: 5202965
DTXSID: DTXSID70409647

Properties

Computed structural properties

XLogP: 7.1
Topological polar surface area: 116 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 53
Formal charge: 0
Complexity: 1,480

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Compound notes

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