2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

C40H36FN7O5 — CID 157167356

IUPAC2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)nc1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1
InChIInChI=1S/C22H19N3O3.C18H17FN4O2/c1-13-5-4-10-25(13)21-20(19-12-14-6-2-3-7-18(14)28-19)23-16-9-8-15(22(26)27)11-17(16)24-21;1-10(2)23(3)17-16(12-5-7-15(19)20-9-12)21-13-6-4-11(18(24)25)8-14(13)22-17/h2-3,6-9,11-13H,4-5,10H2,1H3,(H,26,27);4-10H,1-3H3,(H,24,25)/t13-;/m0./s1
InChIKeyANBLVBHVNMCPAC-ZOWNYOTGSA-N
MW713.77 g/mol
LogP8.10
Rot. Bonds7

About 2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid

2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 157167356) has the molecular formula C40H36FN7O5 and a molecular weight of 713.77 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID157167356
Molecular FormulaC40H36FN7O5
Molecular Weight713.77 g/mol
Exact Mass713.28
IUPAC Name2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)nc1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1
InChIInChI=1S/C22H19N3O3.C18H17FN4O2/c1-13-5-4-10-25(13)21-20(19-12-14-6-2-3-7-18(14)28-19)23-16-9-8-15(22(26)27)11-17(16)24-21;1-10(2)23(3)17-16(12-5-7-15(19)20-9-12)21-13-6-4-11(18(24)25)8-14(13)22-17/h2-3,6-9,11-13H,4-5,10H2,1H3,(H,26,27);4-10H,1-3H3,(H,24,25)/t13-;/m0./s1
InChIKeyANBLVBHVNMCPAC-ZOWNYOTGSA-N
XLogP8.10
TPSA158.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.77
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 157167356) is 2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)nc1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is ANBLVBHVNMCPAC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C22H19N3O3.C18H17FN4O2/c1-13-5-4-10-25(13)21-20(19-12-14-6-2-3-7-18(14)28-19)23-16-9-8-15(22(26)27)11-17(16)24-21;1-10(2)23(3)17-16(12-5-7-15(19)20-9-12)21-13-6-4-11(18(24)25)8-14(13)22-17/h2-3,6-9,11-13H,4-5,10H2,1H3,(H,26,27);4-10H,1-3H3,(H,24,25)/t13-;/m0./s1.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 713.77 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 157167356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).