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

C28H34FN3O7 — CID 123316828

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

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123316828) has the molecular formula C28H34FN3O7 and a molecular weight of 543.59 g/mol. Its IUPAC name is 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123316828
• Molecular Formula: C28H34FN3O7
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.24
• IUPAC Name: 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)N1CCCC1c1cc(O)c2c(c1F)CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C28H34FN3O7/c1-11(2)32-7-5-6-16(32)13-10-17(33)19-14(21(13)29)8-12-9-15-22(31(3)4)24(35)20(27(30)38)26(37)28(15,39)25(36)18(12)23(19)34/h10-12,15-16,18,20,22,33,39H,5-9H2,1-4H3,(H2,30,38)
• InChIKey: YQVXMSIDEZWOFH-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	3
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-1,3,11,12-tetraoxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123316828) is 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)N1CCCC1c1cc(O)c2c(c1F)CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O.

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

The InChIKey is YQVXMSIDEZWOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O7/c1-11(2)32-7-5-6-16(32)13-10-17(33)19-14(21(13)29)8-12-9-15-22(31(3)4)24(35)20(27(30)38)26(37)28(15,39)25(36)18(12)23(19)34/h10-12,15-16,18,20,22,33,39H,5-9H2,1-4H3,(H2,30,38).

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

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123316828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).