4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H25FN2O8 — CID 54692012

About 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54692012) has the molecular formula C28H25FN2O8 and a molecular weight of 536.51 g/mol. Its IUPAC name is 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54692012
• Molecular Formula: C28H25FN2O8
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.16
• IUPAC Name: 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(F)c(C=O)c5)c4CC3CC12
• InChI: InChI=1S/C28H25FN2O8/c1-31(2)22-16-9-12-8-15-14(11-3-5-17(29)13(7-11)10-32)4-6-18(33)20(15)23(34)19(12)25(36)28(16,39)26(37)21(24(22)35)27(30)38/h3-7,10,12,16,22,33-34,37,39H,8-9H2,1-2H3,(H2,30,38)
• InChIKey: NJVYNEYWEWPRBY-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 178.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54692012) is 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(F)c(C=O)c5)c4CC3CC12.

What is the InChIKey of 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is NJVYNEYWEWPRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O8/c1-31(2)22-16-9-12-8-15-14(11-3-5-17(29)13(7-11)10-32)4-6-18(33)20(15)23(34)19(12)25(36)28(16,39)26(37)21(24(22)35)27(30)38/h3-7,10,12,16,22,33-34,37,39H,8-9H2,1-2H3,(H2,30,38).

What are the key properties of 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 536.51 g/mol, XLogP of 1.58, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54692012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).