ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate

C24H21F5N4O3 — CID 46093104

IUPACethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C24H21F5N4O3/c1-4-36-24(35)21-22(31-14-10-12(3)11(2)9-13(14)30-21)32-5-7-33(8-6-32)23(34)15-16(25)18(27)20(29)19(28)17(15)26/h9-10H,4-8H2,1-3H3
InChIKeyNSWBCBGFAMQEJI-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.08
Rot. Bonds4

About ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate

ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate (PubChem CID 46093104) has the molecular formula C24H21F5N4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
PubChem CID46093104
Molecular FormulaC24H21F5N4O3
Molecular Weight508.45 g/mol
Exact Mass508.15
IUPAC Nameethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C24H21F5N4O3/c1-4-36-24(35)21-22(31-14-10-12(3)11(2)9-13(14)30-21)32-5-7-33(8-6-32)23(34)15-16(25)18(27)20(29)19(28)17(15)26/h9-10H,4-8H2,1-3H3
InChIKeyNSWBCBGFAMQEJI-UHFFFAOYSA-N
XLogP4.08
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate (CID 46093104) is ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate?
The InChIKey is NSWBCBGFAMQEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N4O3/c1-4-36-24(35)21-22(31-14-10-12(3)11(2)9-13(14)30-21)32-5-7-33(8-6-32)23(34)15-16(25)18(27)20(29)19(28)17(15)26/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate?
ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate has a molecular weight of 508.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 46093104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).