4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H26FN3O7 — CID 54680251

About 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54680251) has the molecular formula C25H26FN3O7 and a molecular weight of 499.50 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54680251
• Molecular Formula: C25H26FN3O7
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.18
• IUPAC Name: 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(C#CF)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C25H26FN3O7/c1-28(2)14-9-10(5-6-26)19(30)16-12(14)7-11-8-13-18(29(3)4)21(32)17(24(27)35)23(34)25(13,36)22(33)15(11)20(16)31/h9,11,13,18,30-31,34,36H,7-8H2,1-4H3,(H2,27,35)
• InChIKey: UMFAXUZCDGYMMT-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54680251) is 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(C#CF)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is UMFAXUZCDGYMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O7/c1-28(2)14-9-10(5-6-26)19(30)16-12(14)7-11-8-13-18(29(3)4)21(32)17(24(27)35)23(34)25(13,36)22(33)15(11)20(16)31/h9,11,13,18,30-31,34,36H,7-8H2,1-4H3,(H2,27,35).

What are the key properties of 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 0.31, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54680251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).