3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one

C25H18FN3O — CID 4213925

IUPAC3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one
SMILESO=c1[nH]c2cc3ccccc3cc2nc1-c1ccccc1NCc1ccc(F)cc1
InChIInChI=1S/C25H18FN3O/c26-19-11-9-16(10-12-19)15-27-21-8-4-3-7-20(21)24-25(30)29-23-14-18-6-2-1-5-17(18)13-22(23)28-24/h1-14,27H,15H2,(H,29,30)
InChIKeyJRQBGGVPNGFOIE-UHFFFAOYSA-N
MW395.44 g/mol
LogP5.49
Rot. Bonds4

About 3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one

3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one (PubChem CID 4213925) has the molecular formula C25H18FN3O and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one
PubChem CID4213925
Molecular FormulaC25H18FN3O
Molecular Weight395.44 g/mol
Exact Mass395.14
IUPAC Name3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one
SMILESO=c1[nH]c2cc3ccccc3cc2nc1-c1ccccc1NCc1ccc(F)cc1
InChIInChI=1S/C25H18FN3O/c26-19-11-9-16(10-12-19)15-27-21-8-4-3-7-20(21)24-25(30)29-23-14-18-6-2-1-5-17(18)13-22(23)28-24/h1-14,27H,15H2,(H,29,30)
InChIKeyJRQBGGVPNGFOIE-UHFFFAOYSA-N
XLogP5.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.44
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one?
The IUPAC name of 3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one (CID 4213925) is 3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one is O=c1[nH]c2cc3ccccc3cc2nc1-c1ccccc1NCc1ccc(F)cc1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one?
The InChIKey is JRQBGGVPNGFOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O/c26-19-11-9-16(10-12-19)15-27-21-8-4-3-7-20(21)24-25(30)29-23-14-18-6-2-1-5-17(18)13-22(23)28-24/h1-14,27H,15H2,(H,29,30).
What are the key properties of 3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one?
3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one has a molecular weight of 395.44 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one is sourced from PubChem (CID 4213925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).