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

C25H29FN4O6 — CID 123206788

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

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123206788) has the molecular formula C25H29FN4O6 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123206788
• Molecular Formula: C25H29FN4O6
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(F)c(C5CCCN5)cc(O)c4C(=O)C3C(=O)C12O
• InChI: InChI=1S/C25H29FN4O6/c1-30(2)19-12-7-9-6-11-16(14(31)8-10(18(11)26)13-4-3-5-29-13)20(32)15(9)23(34)25(12,36)22(27)17(21(19)33)24(28)35/h8-9,12-13,15,17,19,27,29,31,36H,3-7H2,1-2H3,(H2,28,35)/b27-22+
• InChIKey: SPBFAPSEYZXZQD-HPNDGRJYSA-N
• XLogP: -0.12
• TPSA: 173.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123206788) is 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyrrolidin-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-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(F)c(C5CCCN5)cc(O)c4C(=O)C3C(=O)C12O.

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

The InChIKey is SPBFAPSEYZXZQD-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H29FN4O6/c1-30(2)19-12-7-9-6-11-16(14(31)8-10(18(11)26)13-4-3-5-29-13)20(32)15(9)23(34)25(12,36)22(27)17(21(19)33)24(28)35/h8-9,12-13,15,17,19,27,29,31,36H,3-7H2,1-2H3,(H2,28,35)/b27-22+.

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

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 500.53 g/mol, XLogP of -0.12, 3 rotatable bonds, 5 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-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123206788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).