3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

C26H28FN3O4S — CID 29215313

About 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (PubChem CID 29215313) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
• PubChem CID: 29215313
• Molecular Formula: C26H28FN3O4S
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.18
• IUPAC Name: 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
• SMILES: CN(CCC(=O)NC[C@@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1)[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C26H28FN3O4S/c1-30(21-7-9-35(32,33)16-21)8-6-25(31)29-15-22-12-19-11-18(13-23(27)26(19)34-22)20-10-17-4-2-3-5-24(17)28-14-20/h2-5,10-11,13-14,21-22H,6-9,12,15-16H2,1H3,(H,29,31)/t21-,22+/m1/s1
• InChIKey: UOKGBXOUTBANPT-YADHBBJMSA-N
• XLogP: 2.97
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The IUPAC name of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (CID 29215313) is 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

What is the SMILES notation for 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The canonical SMILES for 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is CN(CCC(=O)NC[C@@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1)[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The InChIKey is UOKGBXOUTBANPT-YADHBBJMSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-30(21-7-9-35(32,33)16-21)8-6-25(31)29-15-22-12-19-11-18(13-23(27)26(19)34-22)20-10-17-4-2-3-5-24(17)28-14-20/h2-5,10-11,13-14,21-22H,6-9,12,15-16H2,1H3,(H,29,31)/t21-,22+/m1/s1.

What are the key properties of 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide has a molecular weight of 497.59 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[[(2S)-7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is sourced from PubChem (CID 29215313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).