1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C24H24F5N3O6 — CID 118083535

About 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 118083535) has the molecular formula C24H24F5N3O6 and a molecular weight of 545.46 g/mol. Its IUPAC name is 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• PubChem CID: 118083535
• Molecular Formula: C24H24F5N3O6
• Molecular Weight: 545.46 g/mol
• Exact Mass: 545.16
• IUPAC Name: 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• SMILES: CNc1cc(CNCC(F)(F)C(F)(F)F)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3C(=O)C1=C2O
• InChI: InChI=1S/C24H24F5N3O6/c1-31-12-4-10(6-32-7-23(25,26)24(27,28)29)18(34)16-11(12)3-8-2-9-5-13(33)17(22(30)38)21(37)15(9)19(35)14(8)20(16)36/h4,8-9,15,31-32,34,36-37H,2-3,5-7H2,1H3,(H2,30,38)
• InChIKey: PRHNZMNHSWUBBW-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 161.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 118083535) is 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CNc1cc(CNCC(F)(F)C(F)(F)F)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3C(=O)C1=C2O.

What is the InChIKey of 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The InChIKey is PRHNZMNHSWUBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N3O6/c1-31-12-4-10(6-32-7-23(25,26)24(27,28)29)18(34)16-11(12)3-8-2-9-5-13(33)17(22(30)38)21(37)15(9)19(35)14(8)20(16)36/h4,8-9,15,31-32,34,36-37H,2-3,5-7H2,1H3,(H2,30,38).

What are the key properties of 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 545.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 118083535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).