butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine

C46H51ClF2N6O4 — CID 157137385

IUPACbutyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine
SMILESC.CCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC[C@@H]3C)nc2c1.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cl)nc2c1.C[C@H]1CCCN1
InChIInChI=1S/C24H26FN3O2.C16H10ClFN2O2.C5H11N.CH4/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;1-22-16(21)10-4-7-12-13(8-10)20-15(17)14(19-12)9-2-5-11(18)6-3-9;1-5-3-2-4-6-5;/h7-12,15-16H,3-6,13-14H2,1-2H3;2-8H,1H3;5-6H,2-4H2,1H3;1H4/t16-;;5-;/m0.0./s1
InChIKeyAJTWUPRJXDHHGK-VWWUUYCKSA-N
MW825.40 g/mol
LogP10.65
Rot. Bonds8

About butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine

butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine (PubChem CID 157137385) has the molecular formula C46H51ClF2N6O4 and a molecular weight of 825.40 g/mol. Its IUPAC name is butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine.

Molecular Properties

Compound Namebutyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine
PubChem CID157137385
Molecular FormulaC46H51ClF2N6O4
Molecular Weight825.40 g/mol
Exact Mass824.36
IUPAC Namebutyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine
SMILESC.CCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC[C@@H]3C)nc2c1.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cl)nc2c1.C[C@H]1CCCN1
InChIInChI=1S/C24H26FN3O2.C16H10ClFN2O2.C5H11N.CH4/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;1-22-16(21)10-4-7-12-13(8-10)20-15(17)14(19-12)9-2-5-11(18)6-3-9;1-5-3-2-4-6-5;/h7-12,15-16H,3-6,13-14H2,1-2H3;2-8H,1H3;5-6H,2-4H2,1H3;1H4/t16-;;5-;/m0.0./s1
InChIKeyAJTWUPRJXDHHGK-VWWUUYCKSA-N
XLogP10.65
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.40
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine?
The IUPAC name of butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine (CID 157137385) is butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine.
What is the SMILES notation for butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine?
The canonical SMILES for butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine is C.CCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC[C@@H]3C)nc2c1.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cl)nc2c1.C[C@H]1CCCN1.
What is the InChIKey of butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine?
The InChIKey is AJTWUPRJXDHHGK-VWWUUYCKSA-N. The full InChI is InChI=1S/C24H26FN3O2.C16H10ClFN2O2.C5H11N.CH4/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;1-22-16(21)10-4-7-12-13(8-10)20-15(17)14(19-12)9-2-5-11(18)6-3-9;1-5-3-2-4-6-5;/h7-12,15-16H,3-6,13-14H2,1-2H3;2-8H,1H3;5-6H,2-4H2,1H3;1H4/t16-;;5-;/m0.0./s1.
What are the key properties of butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine?
butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine has a molecular weight of 825.40 g/mol, XLogP of 10.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate;methane;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;(2S)-2-methylpyrrolidine is sourced from PubChem (CID 157137385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).