4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H25FN4O7 — CID 123423668

About 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123423668) has the molecular formula C25H25FN4O7 and a molecular weight of 512.49 g/mol. Its IUPAC name is 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123423668
• Molecular Formula: C25H25FN4O7
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.17
• IUPAC Name: 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-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)cc(-c5nccn5C)c(F)c4CC3CC12
• InChI: InChI=1S/C25H25FN4O7/c1-29(2)18-12-7-9-6-10-15(13(31)8-11(17(10)26)24-28-4-5-30(24)3)19(32)14(9)21(34)25(12,37)22(35)16(20(18)33)23(27)36/h4-5,8-9,12,14,16,18,31,37H,6-7H2,1-3H3,(H2,27,36)
• InChIKey: PEMKUCDHLFLJGL-UHFFFAOYSA-N
• XLogP: -0.59
• TPSA: 172.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123423668) is 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-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)cc(-c5nccn5C)c(F)c4CC3CC12.

What is the InChIKey of 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is PEMKUCDHLFLJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O7/c1-29(2)18-12-7-9-6-10-15(13(31)8-11(17(10)26)24-28-4-5-30(24)3)19(32)14(9)21(34)25(12,37)22(35)16(20(18)33)23(27)36/h4-5,8-9,12,14,16,18,31,37H,6-7H2,1-3H3,(H2,27,36).

What are the key properties of 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 512.49 g/mol, XLogP of -0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1-methylimidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123423668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).