2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid

C21H17F2N3O4 — CID 70664918

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C21H17F2N3O4/c1-11-3-2-8-26(11)19-18(12-5-7-16-17(10-12)30-21(22,23)29-16)24-14-6-4-13(20(27)28)9-15(14)25-19/h4-7,9-11H,2-3,8H2,1H3,(H,27,28)/t11-/m0/s1
InChIKeyIWFINCAPURWIIR-NSHDSACASA-N
MW413.38 g/mol
LogP4.31
Rot. Bonds3

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70664918) has the molecular formula C21H17F2N3O4 and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID70664918
Molecular FormulaC21H17F2N3O4
Molecular Weight413.38 g/mol
Exact Mass413.12
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C21H17F2N3O4/c1-11-3-2-8-26(11)19-18(12-5-7-16-17(10-12)30-21(22,23)29-16)24-14-6-4-13(20(27)28)9-15(14)25-19/h4-7,9-11H,2-3,8H2,1H3,(H,27,28)/t11-/m0/s1
InChIKeyIWFINCAPURWIIR-NSHDSACASA-N
XLogP4.31
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid (CID 70664918) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid is C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is IWFINCAPURWIIR-NSHDSACASA-N. The full InChI is InChI=1S/C21H17F2N3O4/c1-11-3-2-8-26(11)19-18(12-5-7-16-17(10-12)30-21(22,23)29-16)24-14-6-4-13(20(27)28)9-15(14)25-19/h4-7,9-11H,2-3,8H2,1H3,(H,27,28)/t11-/m0/s1.
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 413.38 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70664918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).