ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate

C34H22F5N3O3 — CID 90669981

IUPACethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O
InChIInChI=1S/C34H22F5N3O3/c1-2-45-33(44)25-18-42(17-19-3-9-22(10-4-19)34(37,38)39)27-16-15-26-31(28(27)32(25)43)41-30(21-7-13-24(36)14-8-21)29(40-26)20-5-11-23(35)12-6-20/h3-16,18H,2,17H2,1H3
InChIKeyRVAKAQOGFUOQBW-UHFFFAOYSA-N
MW615.56 g/mol
LogP7.80
Rot. Bonds6

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

ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate (PubChem CID 90669981) has the molecular formula C34H22F5N3O3 and a molecular weight of 615.56 g/mol. Its IUPAC name is ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate
PubChem CID90669981
Molecular FormulaC34H22F5N3O3
Molecular Weight615.56 g/mol
Exact Mass615.16
IUPAC Nameethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O
InChIInChI=1S/C34H22F5N3O3/c1-2-45-33(44)25-18-42(17-19-3-9-22(10-4-19)34(37,38)39)27-16-15-26-31(28(27)32(25)43)41-30(21-7-13-24(36)14-8-21)29(40-26)20-5-11-23(35)12-6-20/h3-16,18H,2,17H2,1H3
InChIKeyRVAKAQOGFUOQBW-UHFFFAOYSA-N
XLogP7.80
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.56
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate?
The IUPAC name of ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate (CID 90669981) is ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate.
What is the SMILES notation for ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate?
The canonical SMILES for ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate is CCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O.
What is the InChIKey of ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate?
The InChIKey is RVAKAQOGFUOQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F5N3O3/c1-2-45-33(44)25-18-42(17-19-3-9-22(10-4-19)34(37,38)39)27-16-15-26-31(28(27)32(25)43)41-30(21-7-13-24(36)14-8-21)29(40-26)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)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate?
ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate has a molecular weight of 615.56 g/mol, XLogP of 7.80, 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)-10-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-f]quinoxaline-9-carboxylate is sourced from PubChem (CID 90669981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).