6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H26F2N2O8 — CID 123468352

About 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123468352) has the molecular formula C28H26F2N2O8 and a molecular weight of 556.52 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123468352
• Molecular Formula: C28H26F2N2O8
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.17
• IUPAC Name: 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(Cc4ccc(F)cc4F)C3C(O)C12
• InChI: InChI=1S/C28H26F2N2O8/c1-32(2)21-20-23(35)17-13(8-10-6-7-11(29)9-14(10)30)12-4-3-5-15(33)16(12)22(34)18(17)25(37)28(20,40)26(38)19(24(21)36)27(31)39/h3-7,9,13,17-21,23,33,35,40H,8H2,1-2H3,(H2,31,39)
• InChIKey: BYWDHEFNCYHIIW-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 175.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123468352) is 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(Cc4ccc(F)cc4F)C3C(O)C12.

What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is BYWDHEFNCYHIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O8/c1-32(2)21-20-23(35)17-13(8-10-6-7-11(29)9-14(10)30)12-4-3-5-15(33)16(12)22(34)18(17)25(37)28(20,40)26(38)19(24(21)36)27(31)39/h3-7,9,13,17-21,23,33,35,40H,8H2,1-2H3,(H2,31,39).

What are the key properties of 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 556.52 g/mol, XLogP of -0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123468352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).