3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide

C29H21FN6O4 — CID 136599122

IUPAC3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide
SMILESNc1ccc(/N=N/c2c(O)c(C(=O)Nc3cccc([NH+]([O-])O)c3)cc3ccc4c5cc(F)ccc5[nH]c4c23)cc1
InChIInChI=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/h1-14,33,36-37,39H,31H2,(H,32,38)/b35-34+
InChIKeyLHPNBKONLUKMRK-XAHDOWKMSA-N
MW536.52 g/mol
LogP5.97
Rot. Bonds5

About 3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide

3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide (PubChem CID 136599122) has the molecular formula C29H21FN6O4 and a molecular weight of 536.52 g/mol. Its IUPAC name is 3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide
PubChem CID136599122
Molecular FormulaC29H21FN6O4
Molecular Weight536.52 g/mol
Exact Mass536.16
IUPAC Name3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide
SMILESNc1ccc(/N=N/c2c(O)c(C(=O)Nc3cccc([NH+]([O-])O)c3)cc3ccc4c5cc(F)ccc5[nH]c4c23)cc1
InChIInChI=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/h1-14,33,36-37,39H,31H2,(H,32,38)/b35-34+
InChIKeyLHPNBKONLUKMRK-XAHDOWKMSA-N
XLogP5.97
TPSA163.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}

Analyze 3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide (CID 136599122) is 3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide is Nc1ccc(/N=N/c2c(O)c(C(=O)Nc3cccc([NH+]([O-])O)c3)cc3ccc4c5cc(F)ccc5[nH]c4c23)cc1.
What is the InChIKey of 3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide?
The InChIKey is LHPNBKONLUKMRK-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/h1-14,33,36-37,39H,31H2,(H,32,38)/b35-34+.
What are the key properties of 3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide?
3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide has a molecular weight of 536.52 g/mol, XLogP of 5.97, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-aminophenyl)diazenyl]-8-fluoro-2-hydroxy-11H-benzo[a]carbazole-3-carbonyl]amino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 136599122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).