N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide

C27H16F5N3O2 — CID 123950404

IUPACN-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESO=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc2ccc3cc(=O)ccc3c2[nH]c1Cc1ccccc1
InChIInChI=1S/C27H16F5N3O2/c28-21-17(22(29)24(31)25(32)23(21)30)12-20(37)35-27-19(10-13-4-2-1-3-5-13)33-26-16-8-7-15(36)11-14(16)6-9-18(26)34-27/h1-9,11,33H,10,12H2,(H,35,37)
InChIKeyMDHGCFZDFQEZME-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.54
Rot. Bonds5

About N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide

N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 123950404) has the molecular formula C27H16F5N3O2 and a molecular weight of 509.43 g/mol. Its IUPAC name is N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

Compound NameN-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide
PubChem CID123950404
Molecular FormulaC27H16F5N3O2
Molecular Weight509.43 g/mol
Exact Mass509.12
IUPAC NameN-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESO=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc2ccc3cc(=O)ccc3c2[nH]c1Cc1ccccc1
InChIInChI=1S/C27H16F5N3O2/c28-21-17(22(29)24(31)25(32)23(21)30)12-20(37)35-27-19(10-13-4-2-1-3-5-13)33-26-16-8-7-15(36)11-14(16)6-9-18(26)34-27/h1-9,11,33H,10,12H2,(H,35,37)
InChIKeyMDHGCFZDFQEZME-UHFFFAOYSA-N
XLogP5.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The IUPAC name of N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 123950404) is N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide.
What is the SMILES notation for N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The canonical SMILES for N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide is O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc2ccc3cc(=O)ccc3c2[nH]c1Cc1ccccc1.
What is the InChIKey of N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The InChIKey is MDHGCFZDFQEZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F5N3O2/c28-21-17(22(29)24(31)25(32)23(21)30)12-20(37)35-27-19(10-13-4-2-1-3-5-13)33-26-16-8-7-15(36)11-14(16)6-9-18(26)34-27/h1-9,11,33H,10,12H2,(H,35,37).
What are the key properties of N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 509.43 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 123950404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).