ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate

C33H22F3N3O3 — CID 90671806

IUPACethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O
InChIInChI=1S/C33H22F3N3O3/c1-2-42-33(41)25-18-39(17-19-3-9-22(34)10-4-19)27-16-15-26-31(28(27)32(25)40)38-30(21-7-13-24(36)14-8-21)29(37-26)20-5-11-23(35)12-6-20/h3-16,18H,2,17H2,1H3
InChIKeyOWNHRKKARAGOCY-UHFFFAOYSA-N
MW565.55 g/mol
LogP6.92
Rot. Bonds6

About ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate

ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate (PubChem CID 90671806) has the molecular formula C33H22F3N3O3 and a molecular weight of 565.55 g/mol. Its IUPAC name is ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate
PubChem CID90671806
Molecular FormulaC33H22F3N3O3
Molecular Weight565.55 g/mol
Exact Mass565.16
IUPAC Nameethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O
InChIInChI=1S/C33H22F3N3O3/c1-2-42-33(41)25-18-39(17-19-3-9-22(34)10-4-19)27-16-15-26-31(28(27)32(25)40)38-30(21-7-13-24(36)14-8-21)29(37-26)20-5-11-23(35)12-6-20/h3-16,18H,2,17H2,1H3
InChIKeyOWNHRKKARAGOCY-UHFFFAOYSA-N
XLogP6.92
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(8-Ethoxycarbonyl-10-methyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621092
(8-Ethoxycarbonyl-10-ethyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621093
Ethyl 7-butyl-10-oxo-2,3-diphenyl-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671798
Ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenyl-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671800
Ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671803
Ethyl 10-hydroxy-2,3-diphenyl-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 15192374
Ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 12840762
Ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621101
Ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621105
Ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621111
Ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90669981
7-Ethyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylic acid
CID 90669982

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate?
The IUPAC name of ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate (CID 90671806) is ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate.
What is the SMILES notation for ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate?
The canonical SMILES for ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate is CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O.
What is the InChIKey of ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate?
The InChIKey is OWNHRKKARAGOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N3O3/c1-2-42-33(41)25-18-39(17-19-3-9-22(34)10-4-19)27-16-15-26-31(28(27)32(25)40)38-30(21-7-13-24(36)14-8-21)29(37-26)20-5-11-23(35)12-6-20/h3-16,18H,2,17H2,1H3.
What are the key properties of ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate?
ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate has a molecular weight of 565.55 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxopyrido[3,2-f]quinoxaline-9-carboxylate is sourced from PubChem (CID 90671806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).