6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine

C28H20FN5 — CID 123136244

IUPAC6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine
SMILES[C-]#[N+]c1ccc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4nccnc4c3)c2)cc1
InChIInChI=1S/C28H20FN5/c1-18-13-21(5-9-25(18)29)28-24(20-6-10-26-27(14-20)32-12-11-31-26)15-23(17-34-28)33-16-19-3-7-22(30-2)8-4-19/h3-15,17,33H,16H2,1H3
InChIKeyJHHVYWNGPBFHIG-UHFFFAOYSA-N
MW445.50 g/mol
LogP6.97
Rot. Bonds5

About 6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine

6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine (PubChem CID 123136244) has the molecular formula C28H20FN5 and a molecular weight of 445.50 g/mol. Its IUPAC name is 6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine.

Molecular Properties

Compound Name6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine
PubChem CID123136244
Molecular FormulaC28H20FN5
Molecular Weight445.50 g/mol
Exact Mass445.17
IUPAC Name6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine
SMILES[C-]#[N+]c1ccc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4nccnc4c3)c2)cc1
InChIInChI=1S/C28H20FN5/c1-18-13-21(5-9-25(18)29)28-24(20-6-10-26-27(14-20)32-12-11-31-26)15-23(17-34-28)33-16-19-3-7-22(30-2)8-4-19/h3-15,17,33H,16H2,1H3
InChIKeyJHHVYWNGPBFHIG-UHFFFAOYSA-N
XLogP6.97
TPSA55.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine?
The IUPAC name of 6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine (CID 123136244) is 6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine.
What is the SMILES notation for 6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine?
The canonical SMILES for 6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine is [C-]#[N+]c1ccc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4nccnc4c3)c2)cc1.
What is the InChIKey of 6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine?
The InChIKey is JHHVYWNGPBFHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5/c1-18-13-21(5-9-25(18)29)28-24(20-6-10-26-27(14-20)32-12-11-31-26)15-23(17-34-28)33-16-19-3-7-22(30-2)8-4-19/h3-15,17,33H,16H2,1H3.
What are the key properties of 6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine?
6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine has a molecular weight of 445.50 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine is sourced from PubChem (CID 123136244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).