2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline

C28H25F4N7O2 — CID 53363933

IUPAC2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(c4ccc(F)cc4F)CC3)c(N3CCN(c4ccc(F)cc4F)CC3)nc2c1
InChIInChI=1S/C28H25F4N7O2/c29-18-1-5-25(21(31)15-18)35-7-11-37(12-8-35)27-28(34-24-17-20(39(40)41)3-4-23(24)33-27)38-13-9-36(10-14-38)26-6-2-19(30)16-22(26)32/h1-6,15-17H,7-14H2
InChIKeyMVGOYAYRFFFTBU-UHFFFAOYSA-N
MW567.55 g/mol
LogP4.75
Rot. Bonds5

About 2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline

2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline (PubChem CID 53363933) has the molecular formula C28H25F4N7O2 and a molecular weight of 567.55 g/mol. Its IUPAC name is 2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline.

Molecular Properties

Compound Name2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline
PubChem CID53363933
Molecular FormulaC28H25F4N7O2
Molecular Weight567.55 g/mol
Exact Mass567.20
IUPAC Name2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline
SMILESO=[N+]([O-])c1ccc2nc(N3CCN(c4ccc(F)cc4F)CC3)c(N3CCN(c4ccc(F)cc4F)CC3)nc2c1
InChIInChI=1S/C28H25F4N7O2/c29-18-1-5-25(21(31)15-18)35-7-11-37(12-8-35)27-28(34-24-17-20(39(40)41)3-4-23(24)33-27)38-13-9-36(10-14-38)26-6-2-19(30)16-22(26)32/h1-6,15-17H,7-14H2
InChIKeyMVGOYAYRFFFTBU-UHFFFAOYSA-N
XLogP4.75
TPSA81.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline?
The IUPAC name of 2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline (CID 53363933) is 2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline.
What is the SMILES notation for 2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline?
The canonical SMILES for 2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline is O=[N+]([O-])c1ccc2nc(N3CCN(c4ccc(F)cc4F)CC3)c(N3CCN(c4ccc(F)cc4F)CC3)nc2c1.
What is the InChIKey of 2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline?
The InChIKey is MVGOYAYRFFFTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O2/c29-18-1-5-25(21(31)15-18)35-7-11-37(12-8-35)27-28(34-24-17-20(39(40)41)3-4-23(24)33-27)38-13-9-36(10-14-38)26-6-2-19(30)16-22(26)32/h1-6,15-17H,7-14H2.
What are the key properties of 2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline?
2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline has a molecular weight of 567.55 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-(2,4-difluorophenyl)piperazin-1-yl]-6-nitroquinoxaline is sourced from PubChem (CID 53363933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).