N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide

C27H18F5N3O3 — CID 137093462

About N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide

N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 137093462) has the molecular formula C27H18F5N3O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
• PubChem CID: 137093462
• Molecular Formula: C27H18F5N3O3
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.13
• IUPAC Name: N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
• SMILES: O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc2c(nc1C(O)c1ccccc1)-c1ccc(O)cc1CC2
• InChI: InChI=1S/C27H18F5N3O3/c28-19-16(20(29)22(31)23(32)21(19)30)11-18(37)34-27-25(26(38)12-4-2-1-3-5-12)35-24-15-8-7-14(36)10-13(15)6-9-17(24)33-27/h1-5,7-8,10,26,36,38H,6,9,11H2,(H,33,34,37)
• InChIKey: HHEWOQUAHOYKNV-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 95.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

The IUPAC name of N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 137093462) is N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.

What is the SMILES notation for N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

The canonical SMILES for N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide is O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc2c(nc1C(O)c1ccccc1)-c1ccc(O)cc1CC2.

What is the InChIKey of N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

The InChIKey is HHEWOQUAHOYKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F5N3O3/c28-19-16(20(29)22(31)23(32)21(19)30)11-18(37)34-27-25(26(38)12-4-2-1-3-5-12)35-24-15-8-7-14(36)10-13(15)6-9-17(24)33-27/h1-5,7-8,10,26,36,38H,6,9,11H2,(H,33,34,37).

What are the key properties of N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?

N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 527.45 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-hydroxy-2-[hydroxy(phenyl)methyl]-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 137093462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).