1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide

C29H21FN6O4 — CID 136653040

About 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide

1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 136653040) has the molecular formula C29H21FN6O4 and a molecular weight of 536.52 g/mol. Its IUPAC name is 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide
• PubChem CID: 136653040
• Molecular Formula: C29H21FN6O4
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide
• SMILES: Nc1ccc(/N=N/c2c(O)c(C(=O)Nc3cccc(N(O)O)c3)cc3ccc4c5cc(F)ccc5[nH]c4c23)cc1
• InChI: InChI=1S/C29H21FN6O4/c30-16-5-11-24-22(13-16)21-10-4-15-12-23(29(38)32-19-2-1-3-20(14-19)36(39)40)28(37)27(25(15)26(21)33-24)35-34-18-8-6-17(31)7-9-18/h1-14,33,37,39-40H,31H2,(H,32,38)/b35-34+
• InChIKey: VFXIXEBNCFUWSB-XAHDOWKMSA-N
• XLogP: 7.15
• TPSA: 159.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide?

The IUPAC name of 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide (CID 136653040) is 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide.

What is the SMILES notation for 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide?

The canonical SMILES for 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide is Nc1ccc(/N=N/c2c(O)c(C(=O)Nc3cccc(N(O)O)c3)cc3ccc4c5cc(F)ccc5[nH]c4c23)cc1.

What is the InChIKey of 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide?

The InChIKey is VFXIXEBNCFUWSB-XAHDOWKMSA-N. The full InChI is InChI=1S/C29H21FN6O4/c30-16-5-11-24-22(13-16)21-10-4-15-12-23(29(38)32-19-2-1-3-20(14-19)36(39)40)28(37)27(25(15)26(21)33-24)35-34-18-8-6-17(31)7-9-18/h1-14,33,37,39-40H,31H2,(H,32,38)/b35-34+.

What are the key properties of 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide?

1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 536.52 g/mol, XLogP of 7.15, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-aminophenyl)diazenyl]-N-[3-(dihydroxyamino)phenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 136653040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).