4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide

C20H16F5N5O2S — CID 176723152

About 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide

4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide (PubChem CID 176723152) has the molecular formula C20H16F5N5O2S and a molecular weight of 485.44 g/mol. Its IUPAC name is 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide
• PubChem CID: 176723152
• Molecular Formula: C20H16F5N5O2S
• Molecular Weight: 485.44 g/mol
• Exact Mass: 485.09
• IUPAC Name: 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide
• SMILES: CN(C(=O)c1ccc2nc(N)c3cncn3c2c1)[C@H]1COc2cc(S(F)(F)(F)(F)F)ccc21
• InChI: InChI=1S/C20H16F5N5O2S/c1-29(17-9-32-18-7-12(3-4-13(17)18)33(21,22,23,24)25)20(31)11-2-5-14-15(6-11)30-10-27-8-16(30)19(26)28-14/h2-8,10,17H,9H2,1H3,(H2,26,28)/t17-/m0/s1
• InChIKey: AMEPLVPNCZLUKA-KRWDZBQOSA-N
• XLogP: 5.33
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.44
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?

The IUPAC name of 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide (CID 176723152) is 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide.

What is the SMILES notation for 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?

The canonical SMILES for 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide is CN(C(=O)c1ccc2nc(N)c3cncn3c2c1)[C@H]1COc2cc(S(F)(F)(F)(F)F)ccc21.

What is the InChIKey of 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?

The InChIKey is AMEPLVPNCZLUKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16F5N5O2S/c1-29(17-9-32-18-7-12(3-4-13(17)18)33(21,22,23,24)25)20(31)11-2-5-14-15(6-11)30-10-27-8-16(30)19(26)28-14/h2-8,10,17H,9H2,1H3,(H2,26,28)/t17-/m0/s1.

What are the key properties of 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?

4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide has a molecular weight of 485.44 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-methyl-N-[(3R)-6-(pentafluoro-λ6-sulfanyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide is sourced from PubChem (CID 176723152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).