sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride

C124H123Cl5F7N15NaO23P — CID 162265137

IUPACsodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride
SMILESCCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC[C@@H]3C)nc2c1.CN(C)c1ccccc1.COC(=O)C(N)c1ccc(F)cc1.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(NC(C(=O)OC)c2ccc(F)cc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(c1ccc(F)cc1)N2.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cl)nc2c1.C[C@H]1CCCN1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.Cl.O=P(Cl)(Cl)Cl.[Na+].[OH-]
InChIInChI=1S/C24H26FN3O2.C20H18FN3O2.C17H15FN2O6.C17H14FNO3.C16H10ClFN2O2.C9H10FNO2.C8H6FNO4.C8H11N.C5H11N.Cl3OP.ClH.Na.H2O/c1-3-4-14-30-24(29)18-9-12-20-21(15-18)27-23(28-13-5-6-16(28)2)22(26-20)17-7-10-19(25)11-8-17;1-12-3-2-10-24(12)19-18(13-4-7-15(21)8-5-13)22-16-9-6-14(20(25)26)11-17(16)23-19;1-25-16(21)11-5-8-13(14(9-11)20(23)24)19-15(17(22)26-2)10-3-6-12(18)7-4-10;1-22-17(21)11-4-7-14-12(8-11)9-15(20)16(19-14)10-2-5-13(18)6-3-10;1-22-16(21)10-4-7-12-13(8-10)20-15(17)14(19-12)9-2-5-11(18)6-3-9;1-13-9(12)8(11)6-2-4-7(10)5-3-6;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-9(2)8-6-4-3-5-7-8;1-5-3-2-4-6-5;1-5(2,3)4;;;/h7-12,15-16H,3-6,13-14H2,1-2H3;4-9,11-12H,2-3,10H2,1H3,(H,25,26);3-9,15,19H,1-2H3;2-8,16,19H,9H2,1H3;2-8H,1H3;2-5,8H,11H2,1H3;2-4H,1H3;3-7H,1-2H3;5-6H,2-4H2,1H3;;1H;;1H2/q;;;;;;;;;;;+1;/p-1/t16-;12-;;;;;;;5-;;;;/m00......0..../s1
InChIKeyPFBRHQVZOWFNGV-AKGUYERDSA-M
MW2555.64 g/mol
LogP24.21
Rot. Bonds24

About sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride

sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride (PubChem CID 162265137) has the molecular formula C124H123Cl5F7N15NaO23P and a molecular weight of 2555.64 g/mol. Its IUPAC name is sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride
PubChem CID162265137
Molecular FormulaC124H123Cl5F7N15NaO23P
Molecular Weight2555.64 g/mol
Exact Mass2551.69
IUPAC Namesodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride
SMILESCCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC[C@@H]3C)nc2c1.CN(C)c1ccccc1.COC(=O)C(N)c1ccc(F)cc1.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(NC(C(=O)OC)c2ccc(F)cc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(c1ccc(F)cc1)N2.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cl)nc2c1.C[C@H]1CCCN1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.Cl.O=P(Cl)(Cl)Cl.[Na+].[OH-]
InChIInChI=1S/C24H26FN3O2.C20H18FN3O2.C17H15FN2O6.C17H14FNO3.C16H10ClFN2O2.C9H10FNO2.C8H6FNO4.C8H11N.C5H11N.Cl3OP.ClH.Na.H2O/c1-3-4-14-30-24(29)18-9-12-20-21(15-18)27-23(28-13-5-6-16(28)2)22(26-20)17-7-10-19(25)11-8-17;1-12-3-2-10-24(12)19-18(13-4-7-15(21)8-5-13)22-16-9-6-14(20(25)26)11-17(16)23-19;1-25-16(21)11-5-8-13(14(9-11)20(23)24)19-15(17(22)26-2)10-3-6-12(18)7-4-10;1-22-17(21)11-4-7-14-12(8-11)9-15(20)16(19-14)10-2-5-13(18)6-3-10;1-22-16(21)10-4-7-12-13(8-10)20-15(17)14(19-12)9-2-5-11(18)6-3-9;1-13-9(12)8(11)6-2-4-7(10)5-3-6;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-9(2)8-6-4-3-5-7-8;1-5-3-2-4-6-5;1-5(2,3)4;;;/h7-12,15-16H,3-6,13-14H2,1-2H3;4-9,11-12H,2-3,10H2,1H3,(H,25,26);3-9,15,19H,1-2H3;2-8,16,19H,9H2,1H3;2-8H,1H3;2-5,8H,11H2,1H3;2-4H,1H3;3-7H,1-2H3;5-6H,2-4H2,1H3;;1H;;1H2/q;;;;;;;;;;;+1;/p-1/t16-;12-;;;;;;;5-;;;;/m00......0..../s1
InChIKeyPFBRHQVZOWFNGV-AKGUYERDSA-M
XLogP24.21
TPSA520.99 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds24
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002555.64
LogP ≤ 524.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride?
The IUPAC name of sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride (CID 162265137) is sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride.
What is the SMILES notation for sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride?
The canonical SMILES for sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride is CCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC[C@@H]3C)nc2c1.CN(C)c1ccccc1.COC(=O)C(N)c1ccc(F)cc1.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc(NC(C(=O)OC)c2ccc(F)cc2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(c1ccc(F)cc1)N2.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cl)nc2c1.C[C@H]1CCCN1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.Cl.O=P(Cl)(Cl)Cl.[Na+].[OH-].
What is the InChIKey of sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride?
The InChIKey is PFBRHQVZOWFNGV-AKGUYERDSA-M. The full InChI is InChI=1S/C24H26FN3O2.C20H18FN3O2.C17H15FN2O6.C17H14FNO3.C16H10ClFN2O2.C9H10FNO2.C8H6FNO4.C8H11N.C5H11N.Cl3OP.ClH.Na.H2O/c1-3-4-14-30-24(29)18-9-12-20-21(15-18)27-23(28-13-5-6-16(28)2)22(26-20)17-7-10-19(25)11-8-17;1-12-3-2-10-24(12)19-18(13-4-7-15(21)8-5-13)22-16-9-6-14(20(25)26)11-17(16)23-19;1-25-16(21)11-5-8-13(14(9-11)20(23)24)19-15(17(22)26-2)10-3-6-12(18)7-4-10;1-22-17(21)11-4-7-14-12(8-11)9-15(20)16(19-14)10-2-5-13(18)6-3-10;1-22-16(21)10-4-7-12-13(8-10)20-15(17)14(19-12)9-2-5-11(18)6-3-9;1-13-9(12)8(11)6-2-4-7(10)5-3-6;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-9(2)8-6-4-3-5-7-8;1-5-3-2-4-6-5;1-5(2,3)4;;;/h7-12,15-16H,3-6,13-14H2,1-2H3;4-9,11-12H,2-3,10H2,1H3,(H,25,26);3-9,15,19H,1-2H3;2-8,16,19H,9H2,1H3;2-8H,1H3;2-5,8H,11H2,1H3;2-4H,1H3;3-7H,1-2H3;5-6H,2-4H2,1H3;;1H;;1H2/q;;;;;;;;;;;+1;/p-1/t16-;12-;;;;;;;5-;;;;/m00......0..../s1.
What are the key properties of sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride?
sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride has a molecular weight of 2555.64 g/mol, XLogP of 24.21, 24 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;N,N-dimethylaniline;2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;methyl 2-amino-2-(4-fluorophenyl)acetate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-3-nitrobenzoate;methyl 2-(4-fluorophenyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;(2S)-2-methylpyrrolidine;phosphoryl trichloride;hydroxide;hydrochloride is sourced from PubChem (CID 162265137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).