2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid

C20H18FN3O2 — CID 50991311

IUPAC2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-12-3-2-10-24(12)19-18(13-4-7-15(21)8-5-13)22-16-9-6-14(20(25)26)11-17(16)23-19/h4-9,11-12H,2-3,10H2,1H3,(H,25,26)/t12-/m0/s1
InChIKeyDZRUCRKWBXDZRX-LBPRGKRZSA-N
MW351.38 g/mol
LogP4.12
Rot. Bonds3

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

2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 50991311) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID50991311
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-12-3-2-10-24(12)19-18(13-4-7-15(21)8-5-13)22-16-9-6-14(20(25)26)11-17(16)23-19/h4-9,11-12H,2-3,10H2,1H3,(H,25,26)/t12-/m0/s1
InChIKeyDZRUCRKWBXDZRX-LBPRGKRZSA-N
XLogP4.12
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
2,3-Diphenylquinoxaline-6-carboxylic acid
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CID 73755260
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
4-[Ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
CID 146627023
1-Phenyl-1H-benzoimidazole-5-carboxylic acid
CID 5328468
2-[(4-Propan-2-Ylphenyl)amino]-1-[(1~{s},5~{s})-3,3,5-Trimethylcyclohexyl]benzimidazole-5-Carboxylic Acid
CID 118311107
1-(3,5-Dimethylphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 5048736
1-Cyclohexyl-2-methyl-1H-benzoimidazole-5-carboxylic acid
CID 744874
4-(quinoxalin-2-ylamino)benzoic Acid
CID 3547215
2-(9-Ethyl-9H-carbazol-3-yl)-1-isopropyl-1H-benzimidazole-5-carboxylic acid
CID 76283950

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid (CID 50991311) is 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid is C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is DZRUCRKWBXDZRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-12-3-2-10-24(12)19-18(13-4-7-15(21)8-5-13)22-16-9-6-14(20(25)26)11-17(16)23-19/h4-9,11-12H,2-3,10H2,1H3,(H,25,26)/t12-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 351.38 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).