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

C26H23FN2O7 — CID 54722932

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

9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722932) has the molecular formula C26H23FN2O7 and a molecular weight of 494.48 g/mol. Its IUPAC name is 9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722932
• Molecular Formula: C26H23FN2O7
• Molecular Weight: 494.48 g/mol
• Exact Mass: 494.15
• IUPAC Name: 9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NCc1cc(-c2ccc(F)cc2)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC1C2
• InChI: InChI=1S/C26H23FN2O7/c27-14-3-1-10(2-4-14)15-7-12(9-28)21(31)19-16(15)6-11-5-13-8-17(30)20(25(29)35)24(34)26(13,36)23(33)18(11)22(19)32/h1-4,7,11,13,31-32,34,36H,5-6,8-9,28H2,(H2,29,35)
• InChIKey: XEXLJHLGTKBIFA-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 184.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.48
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722932) is 9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NCc1cc(-c2ccc(F)cc2)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC1C2.

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

The InChIKey is XEXLJHLGTKBIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O7/c27-14-3-1-10(2-4-14)15-7-12(9-28)21(31)19-16(15)6-11-5-13-8-17(30)20(25(29)35)24(34)26(13,36)23(33)18(11)22(19)32/h1-4,7,11,13,31-32,34,36H,5-6,8-9,28H2,(H2,29,35).

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

9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 494.48 g/mol, XLogP of 1.69, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).