N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide

C29H34F2N4O4 — CID 166854651

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide (PubChem CID 166854651) has the molecular formula C29H34F2N4O4 and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide
• PubChem CID: 166854651
• Molecular Formula: C29H34F2N4O4
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.25
• IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide
• SMILES: Cc1cc2nccnc2cc1CC(C)C(F)(F)C(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H34F2N4O4/c1-18-13-22-23(33-8-7-32-22)15-21(18)14-19(2)29(30,31)28(37)34-24(17-35-9-3-4-10-35)27(36)20-5-6-25-26(16-20)39-12-11-38-25/h5-8,13,15-16,19,24,27,36H,3-4,9-12,14,17H2,1-2H3,(H,34,37)/t19?,24-,27-/m1/s1
• InChIKey: TWAPJFYEXYWION-ZQTOBMFISA-N
• XLogP: 3.84
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide?

The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide (CID 166854651) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide.

What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide?

The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide is Cc1cc2nccnc2cc1CC(C)C(F)(F)C(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide?

The InChIKey is TWAPJFYEXYWION-ZQTOBMFISA-N. The full InChI is InChI=1S/C29H34F2N4O4/c1-18-13-22-23(33-8-7-32-22)15-21(18)14-19(2)29(30,31)28(37)34-24(17-35-9-3-4-10-35)27(36)20-5-6-25-26(16-20)39-12-11-38-25/h5-8,13,15-16,19,24,27,36H,3-4,9-12,14,17H2,1-2H3,(H,34,37)/t19?,24-,27-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide?

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide has a molecular weight of 540.61 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-3-methyl-4-(7-methylquinoxalin-6-yl)butanamide is sourced from PubChem (CID 166854651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).