benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate

C27H24FN3O2 — CID 70661278

IUPACbenzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)OCc3ccccc3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O2/c1-18-6-5-15-31(18)26-25(20-9-12-22(28)13-10-20)29-23-14-11-21(16-24(23)30-26)27(32)33-17-19-7-3-2-4-8-19/h2-4,7-14,16,18H,5-6,15,17H2,1H3/t18-/m0/s1
InChIKeyLUHXEGALAXVXLB-SFHVURJKSA-N
MW441.51 g/mol
LogP5.78
Rot. Bonds5

About benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate

benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate (PubChem CID 70661278) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate
PubChem CID70661278
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Namebenzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)OCc3ccccc3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O2/c1-18-6-5-15-31(18)26-25(20-9-12-22(28)13-10-20)29-23-14-11-21(16-24(23)30-26)27(32)33-17-19-7-3-2-4-8-19/h2-4,7-14,16,18H,5-6,15,17H2,1H3/t18-/m0/s1
InChIKeyLUHXEGALAXVXLB-SFHVURJKSA-N
XLogP5.78
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxamide
CID 70661273
methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041735
3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 123899183
2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid
CID 70654355
methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate
CID 67042109
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylic acid
CID 141344444
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
CID 70664918
2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylic acid
CID 50991489
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylate
CID 70664630
dipotassium;deuterio(fluoro)methane;hydride;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;2-methylpyrrolidine;3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;oxido formate
CID 161219348
butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 122470959
methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 67041720

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate?
The IUPAC name of benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate (CID 70661278) is benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate.
What is the SMILES notation for benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate?
The canonical SMILES for benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate is C[C@H]1CCCN1c1nc2cc(C(=O)OCc3ccccc3)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate?
The InChIKey is LUHXEGALAXVXLB-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-18-6-5-15-31(18)26-25(20-9-12-22(28)13-10-20)29-23-14-11-21(16-24(23)30-26)27(32)33-17-19-7-3-2-4-8-19/h2-4,7-14,16,18H,5-6,15,17H2,1H3/t18-/m0/s1.
What are the key properties of benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate?
benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate is sourced from PubChem (CID 70661278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).