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

C34H29FN6O4 — CID 136620052

IUPAC1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide
SMILESCCC(N)(CC)c1ccc(/N=N/c2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccc4c5cc(F)ccc5[nH]c4c23)cc1
InChIInChI=1S/C34H29FN6O4/c1-3-34(36,4-2)20-9-12-22(13-10-20)39-40-31-29-19(8-14-25-26-17-21(35)11-15-28(26)38-30(25)29)16-27(32(31)42)33(43)37-23-6-5-7-24(18-23)41(44)45/h5-18,38,42H,3-4,36H2,1-2H3,(H,37,43)/b40-39+
InChIKeyYHDTVOTZMXJEAG-XQQUEIPISA-N
MW604.64 g/mol
LogP8.87
Rot. Bonds8

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

1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 136620052) has the molecular formula C34H29FN6O4 and a molecular weight of 604.64 g/mol. Its IUPAC name is 1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

Compound Name1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide
PubChem CID136620052
Molecular FormulaC34H29FN6O4
Molecular Weight604.64 g/mol
Exact Mass604.22
IUPAC Name1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide
SMILESCCC(N)(CC)c1ccc(/N=N/c2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccc4c5cc(F)ccc5[nH]c4c23)cc1
InChIInChI=1S/C34H29FN6O4/c1-3-34(36,4-2)20-9-12-22(13-10-20)39-40-31-29-19(8-14-25-26-17-21(35)11-15-28(26)38-30(25)29)16-27(32(31)42)33(43)37-23-6-5-7-24(18-23)41(44)45/h5-18,38,42H,3-4,36H2,1-2H3,(H,37,43)/b40-39+
InChIKeyYHDTVOTZMXJEAG-XQQUEIPISA-N
XLogP8.87
TPSA159.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 58.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide?
The IUPAC name of 1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide (CID 136620052) is 1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide.
What is the SMILES notation for 1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide?
The canonical SMILES for 1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide is CCC(N)(CC)c1ccc(/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-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide?
The InChIKey is YHDTVOTZMXJEAG-XQQUEIPISA-N. The full InChI is InChI=1S/C34H29FN6O4/c1-3-34(36,4-2)20-9-12-22(13-10-20)39-40-31-29-19(8-14-25-26-17-21(35)11-15-28(26)38-30(25)29)16-27(32(31)42)33(43)37-23-6-5-7-24(18-23)41(44)45/h5-18,38,42H,3-4,36H2,1-2H3,(H,37,43)/b40-39+.
What are the key properties of 1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide?
1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 604.64 g/mol, XLogP of 8.87, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-8-fluoro-2-hydroxy-N-(3-nitrophenyl)-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 136620052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).