N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide

C26H26FN5O — CID 3876728

IUPACN-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide
SMILESCCCCCC(CC)n1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc21
InChIInChI=1S/C26H26FN5O/c1-3-5-6-9-19(4-2)32-24(31-26(33)17-12-14-18(27)15-13-17)20(16-28)23-25(32)30-22-11-8-7-10-21(22)29-23/h7-8,10-15,19H,3-6,9H2,1-2H3,(H,31,33)
InChIKeyWDMBFHQWAFLUIS-UHFFFAOYSA-N
MW443.53 g/mol
LogP6.38
Rot. Bonds8

About N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide

N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide (PubChem CID 3876728) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide
PubChem CID3876728
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC NameN-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide
SMILESCCCCCC(CC)n1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc21
InChIInChI=1S/C26H26FN5O/c1-3-5-6-9-19(4-2)32-24(31-26(33)17-12-14-18(27)15-13-17)20(16-28)23-25(32)30-22-11-8-7-10-21(22)29-23/h7-8,10-15,19H,3-6,9H2,1-2H3,(H,31,33)
InChIKeyWDMBFHQWAFLUIS-UHFFFAOYSA-N
XLogP6.38
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide?
The IUPAC name of N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide (CID 3876728) is N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide?
The canonical SMILES for N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide is CCCCCC(CC)n1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc21.
What is the InChIKey of N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide?
The InChIKey is WDMBFHQWAFLUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-3-5-6-9-19(4-2)32-24(31-26(33)17-12-14-18(27)15-13-17)20(16-28)23-25(32)30-22-11-8-7-10-21(22)29-23/h7-8,10-15,19H,3-6,9H2,1-2H3,(H,31,33).
What are the key properties of N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide?
N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide has a molecular weight of 443.53 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide is sourced from PubChem (CID 3876728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).