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

C24H23FN4O7 — CID 123520608

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

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1H-imidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123520608) has the molecular formula C24H23FN4O7 and a molecular weight of 498.47 g/mol. Its IUPAC name is 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1H-imidazol-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-(1H-imidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123520608
• Molecular Formula: C24H23FN4O7
• Molecular Weight: 498.47 g/mol
• Exact Mass: 498.16
• IUPAC Name: 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1H-imidazol-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(-c5ncc[nH]5)c(F)c4CC3CC12
• InChI: InChI=1S/C24H23FN4O7/c1-29(2)17-11-6-8-5-9-14(12(30)7-10(16(9)25)23-27-3-4-28-23)18(31)13(8)20(33)24(11,36)21(34)15(19(17)32)22(26)35/h3-4,7-8,11,13,15,17,30,36H,5-6H2,1-2H3,(H2,26,35)(H,27,28)
• InChIKey: GFWVWADEKPVBGT-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 183.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	-0.60
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 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1H-imidazol-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-(1H-imidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123520608) is 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1H-imidazol-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-(1H-imidazol-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-(1H-imidazol-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(-c5ncc[nH]5)c(F)c4CC3CC12.

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

The InChIKey is GFWVWADEKPVBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O7/c1-29(2)17-11-6-8-5-9-14(12(30)7-10(16(9)25)23-27-3-4-28-23)18(31)13(8)20(33)24(11,36)21(34)15(19(17)32)22(26)35/h3-4,7-8,11,13,15,17,30,36H,5-6H2,1-2H3,(H2,26,35)(H,27,28).

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

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1H-imidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 498.47 g/mol, XLogP of -0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(1H-imidazol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123520608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).