1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide

C51H34FN7O7 — CID 136647140

About 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide

1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 136647140) has the molecular formula C51H34FN7O7 and a molecular weight of 875.87 g/mol. Its IUPAC name is 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
• PubChem CID: 136647140
• Molecular Formula: C51H34FN7O7
• Molecular Weight: 875.87 g/mol
• Exact Mass: 875.25
• IUPAC Name: 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3cc(F)c4c(c3)C(=O)c3cc(/N=N/c5cc6c7c(c5O)C=CC(=O)C7CN(C)C6=O)ccc3-4)c2O)c(C)c1
• InChI: InChI=1S/C51H34FN7O7/c1-23-16-27(66-3)10-14-38(23)54-50(64)35-17-24-8-11-30-28-6-4-5-7-39(28)53-45(30)42(24)46(49(35)63)58-56-26-19-33-44(37(52)20-26)29-12-9-25(18-32(29)47(33)61)55-57-40-21-34-43-31(48(40)62)13-15-41(60)36(43)22-59(2)51(34)65/h4-21,36,53,62-63H,22H2,1-3H3,(H,54,64)/b57-55+,58-56+
• InChIKey: ADHAENJEZOWUQO-NCCSDIRBSA-N
• XLogP: 11.40
• TPSA: 198.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.87
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?

The IUPAC name of 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide (CID 136647140) is 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide.

What is the SMILES notation for 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?

The canonical SMILES for 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide is COc1ccc(NC(=O)c2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3cc(F)c4c(c3)C(=O)c3cc(/N=N/c5cc6c7c(c5O)C=CC(=O)C7CN(C)C6=O)ccc3-4)c2O)c(C)c1.

What is the InChIKey of 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?

The InChIKey is ADHAENJEZOWUQO-NCCSDIRBSA-N. The full InChI is InChI=1S/C51H34FN7O7/c1-23-16-27(66-3)10-14-38(23)54-50(64)35-17-24-8-11-30-28-6-4-5-7-39(28)53-45(30)42(24)46(49(35)63)58-56-26-19-33-44(37(52)20-26)29-12-9-25(18-32(29)47(33)61)55-57-40-21-34-43-31(48(40)62)13-15-41(60)36(43)22-59(2)51(34)65/h4-21,36,53,62-63H,22H2,1-3H3,(H,54,64)/b57-55+,58-56+.

What are the key properties of 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?

1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 875.87 g/mol, XLogP of 11.40, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-fluoro-7-[(6-hydroxy-2-methyl-3,9-dioxo-1,9a-dihydrobenzo[de]isoquinolin-5-yl)diazenyl]-9-oxofluoren-2-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 136647140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).