4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide

C28H23FN6O2 — CID 172506933

About 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide

4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide (PubChem CID 172506933) has the molecular formula C28H23FN6O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide
• PubChem CID: 172506933
• Molecular Formula: C28H23FN6O2
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.19
• IUPAC Name: 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide
• SMILES: CN(C(=O)c1cc2c(cc1F)nc(N)c1cncn12)[C@@H]1COc2cc(C3C[C@H]3c3ccccn3)ccc21
• InChI: InChI=1S/C28H23FN6O2/c1-34(28(36)19-10-23-22(11-20(19)29)33-27(30)24-12-31-14-35(23)24)25-13-37-26-8-15(5-6-16(25)26)17-9-18(17)21-4-2-3-7-32-21/h2-8,10-12,14,17-18,25H,9,13H2,1H3,(H2,30,33)/t17?,18-,25-/m1/s1
• InChIKey: INZVDOHQAPJDKA-NPIAVXKSSA-N
• XLogP: 4.48
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?

The IUPAC name of 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide (CID 172506933) is 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide.

What is the SMILES notation for 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?

The canonical SMILES for 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide is CN(C(=O)c1cc2c(cc1F)nc(N)c1cncn12)[C@@H]1COc2cc(C3C[C@H]3c3ccccn3)ccc21.

What is the InChIKey of 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?

The InChIKey is INZVDOHQAPJDKA-NPIAVXKSSA-N. The full InChI is InChI=1S/C28H23FN6O2/c1-34(28(36)19-10-23-22(11-20(19)29)33-27(30)24-12-31-14-35(23)24)25-13-37-26-8-15(5-6-16(25)26)17-9-18(17)21-4-2-3-7-32-21/h2-8,10-12,14,17-18,25H,9,13H2,1H3,(H2,30,33)/t17?,18-,25-/m1/s1.

What are the key properties of 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?

4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[(2R)-2-pyridin-2-ylcyclopropyl]-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide is sourced from PubChem (CID 172506933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).