4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

C21H22ClFN2O7 — CID 67602025

About 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (PubChem CID 67602025) has the molecular formula C21H22ClFN2O7 and a molecular weight of 468.87 g/mol. Its IUPAC name is 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
• PubChem CID: 67602025
• Molecular Formula: C21H22ClFN2O7
• Molecular Weight: 468.87 g/mol
• Exact Mass: 468.11
• IUPAC Name: 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cc(F)cc4CC3CC12.Cl
• InChI: InChI=1S/C21H21FN2O7.ClH/c1-24(2)15-10-5-8-3-7-4-9(22)6-11(25)12(7)16(26)13(8)18(28)21(10,31)19(29)14(17(15)27)20(23)30;/h4,6,8,10,15,25-26,29,31H,3,5H2,1-2H3,(H2,23,30);1H
• InChIKey: RKTYLRXQGGYOPX-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.87
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The IUPAC name of 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (CID 67602025) is 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

What is the SMILES notation for 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The canonical SMILES for 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cc(F)cc4CC3CC12.Cl.

What is the InChIKey of 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The InChIKey is RKTYLRXQGGYOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O7.ClH/c1-24(2)15-10-5-8-3-7-4-9(22)6-11(25)12(7)16(26)13(8)18(28)21(10,31)19(29)14(17(15)27)20(23)30;/h4,6,8,10,15,25-26,29,31H,3,5H2,1-2H3,(H2,23,30);1H.

What are the key properties of 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride has a molecular weight of 468.87 g/mol, XLogP of 0.52, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 67602025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).