N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide

C28H34F2N2O5 — CID 58336072

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide (PubChem CID 58336072) has the molecular formula C28H34F2N2O5 and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide
• PubChem CID: 58336072
• Molecular Formula: C28H34F2N2O5
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.24
• IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide
• SMILES: O=C(CCCCCC(=O)c1ccc(F)cc1)N[C@H](CN1CC[C@@H](F)C1)[C@H](O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H34F2N2O5/c29-21-9-6-19(7-10-21)24(33)4-2-1-3-5-27(34)31-23(18-32-13-12-22(30)17-32)28(35)20-8-11-25-26(16-20)37-15-14-36-25/h6-11,16,22-23,28,35H,1-5,12-15,17-18H2,(H,31,34)/t22-,23-,28-/m1/s1
• InChIKey: KKRMOADEVVVIEQ-MVOZIGHISA-N
• XLogP: 3.99
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide?

The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide (CID 58336072) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide.

What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide?

The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide is O=C(CCCCCC(=O)c1ccc(F)cc1)N[C@H](CN1CC[C@@H](F)C1)[C@H](O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide?

The InChIKey is KKRMOADEVVVIEQ-MVOZIGHISA-N. The full InChI is InChI=1S/C28H34F2N2O5/c29-21-9-6-19(7-10-21)24(33)4-2-1-3-5-27(34)31-23(18-32-13-12-22(30)17-32)28(35)20-8-11-25-26(16-20)37-15-14-36-25/h6-11,16,22-23,28,35H,1-5,12-15,17-18H2,(H,31,34)/t22-,23-,28-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide?

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide has a molecular weight of 516.59 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide is sourced from PubChem (CID 58336072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).