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

C29H39FN2O6 — CID 157168753

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-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen (PubChem CID 157168753) has the molecular formula C29H39FN2O6 and a molecular weight of 530.64 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-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen.

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-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen
• PubChem CID: 157168753
• Molecular Formula: C29H39FN2O6
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.28
• 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-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen
• SMILES: COc1ccc(C(=O)CCCCCC(=O)N[C@H](CN2CC[C@@H](F)C2)[C@H](O)c2ccc3c(c2)OCCO3)cc1.[H][H]
• InChI: InChI=1S/C29H37FN2O6.H2/c1-36-23-10-7-20(8-11-23)25(33)5-3-2-4-6-28(34)31-24(19-32-14-13-22(30)18-32)29(35)21-9-12-26-27(17-21)38-16-15-37-26;/h7-12,17,22,24,29,35H,2-6,13-16,18-19H2,1H3,(H,31,34);1H/t22-,24-,29-;/m1./s1
• InChIKey: ANFGNFXYRVTSPF-ZGSINPINSA-N
• XLogP: 4.11
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen?

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-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen (CID 157168753) 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-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen.

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-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen?

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-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen is COc1ccc(C(=O)CCCCCC(=O)N[C@H](CN2CC[C@@H](F)C2)[C@H](O)c2ccc3c(c2)OCCO3)cc1.[H][H].

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-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen?

The InChIKey is ANFGNFXYRVTSPF-ZGSINPINSA-N. The full InChI is InChI=1S/C29H37FN2O6.H2/c1-36-23-10-7-20(8-11-23)25(33)5-3-2-4-6-28(34)31-24(19-32-14-13-22(30)18-32)29(35)21-9-12-26-27(17-21)38-16-15-37-26;/h7-12,17,22,24,29,35H,2-6,13-16,18-19H2,1H3,(H,31,34);1H/t22-,24-,29-;/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-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen?

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen has a molecular weight of 530.64 g/mol, XLogP of 4.11, 13 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)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen is sourced from PubChem (CID 157168753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).