2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid

C22H18FN3O3 — CID 70664669

IUPAC2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C22H18FN3O3/c1-12-3-2-8-26(12)21-20(19-11-14-9-15(23)5-7-18(14)29-19)24-16-6-4-13(22(27)28)10-17(16)25-21/h4-7,9-12H,2-3,8H2,1H3,(H,27,28)/t12-/m0/s1
InChIKeyBGIKDGQEXRBMBP-LBPRGKRZSA-N
MW391.40 g/mol
LogP4.87
Rot. Bonds3

About 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid

2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70664669) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID70664669
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C22H18FN3O3/c1-12-3-2-8-26(12)21-20(19-11-14-9-15(23)5-7-18(14)29-19)24-16-6-4-13(22(27)28)10-17(16)25-21/h4-7,9-12H,2-3,8H2,1H3,(H,27,28)/t12-/m0/s1
InChIKeyBGIKDGQEXRBMBP-LBPRGKRZSA-N
XLogP4.87
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid (CID 70664669) is 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid is C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1.
What is the InChIKey of 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is BGIKDGQEXRBMBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-12-3-2-8-26(12)21-20(19-11-14-9-15(23)5-7-18(14)29-19)24-16-6-4-13(22(27)28)10-17(16)25-21/h4-7,9-12H,2-3,8H2,1H3,(H,27,28)/t12-/m0/s1.
What are the key properties of 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 391.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70664669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).