4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide

C45H54F2N4O7 — CID 166696160

About 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide

4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide (PubChem CID 166696160) has the molecular formula C45H54F2N4O7 and a molecular weight of 800.94 g/mol. Its IUPAC name is 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide.

Molecular Properties

• Compound Name: 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide
• PubChem CID: 166696160
• Molecular Formula: C45H54F2N4O7
• Molecular Weight: 800.94 g/mol
• Exact Mass: 800.40
• IUPAC Name: 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide
• SMILES: N[C@H](CN1CCC1)[C@H](O)c1ccc2c(c1)OC(CCCc1ccc3ccc(CCC(F)(F)C(=O)N[C@H](CN4CCC4)[C@H](O)c4ccc5c(c4)OCCO5)cc3c1)CO2
• InChI: InChI=1S/C45H54F2N4O7/c46-45(47,44(54)49-37(27-51-18-3-19-51)43(53)33-11-12-38-40(24-33)56-21-20-55-38)15-14-30-7-9-31-8-6-29(22-34(31)23-30)4-1-5-35-28-57-39-13-10-32(25-41(39)58-35)42(52)36(48)26-50-16-2-17-50/h6-13,22-25,35-37,42-43,52-53H,1-5,14-21,26-28,48H2,(H,49,54)/t35?,36-,37-,42-,43-/m1/s1
• InChIKey: VRALAKJPZPWTIW-VEBONAFSSA-N
• XLogP: 5.33
• TPSA: 138.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.94
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide?

The IUPAC name of 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide (CID 166696160) is 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide.

What is the SMILES notation for 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide?

The canonical SMILES for 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide is N[C@H](CN1CCC1)[C@H](O)c1ccc2c(c1)OC(CCCc1ccc3ccc(CCC(F)(F)C(=O)N[C@H](CN4CCC4)[C@H](O)c4ccc5c(c4)OCCO5)cc3c1)CO2.

What is the InChIKey of 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide?

The InChIKey is VRALAKJPZPWTIW-VEBONAFSSA-N. The full InChI is InChI=1S/C45H54F2N4O7/c46-45(47,44(54)49-37(27-51-18-3-19-51)43(53)33-11-12-38-40(24-33)56-21-20-55-38)15-14-30-7-9-31-8-6-29(22-34(31)23-30)4-1-5-35-28-57-39-13-10-32(25-41(39)58-35)42(52)36(48)26-50-16-2-17-50/h6-13,22-25,35-37,42-43,52-53H,1-5,14-21,26-28,48H2,(H,49,54)/t35?,36-,37-,42-,43-/m1/s1.

What are the key properties of 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide?

4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide has a molecular weight of 800.94 g/mol, XLogP of 5.33, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-[6-[(1R,2R)-2-amino-3-(azetidin-1-yl)-1-hydroxypropyl]-2,3-dihydro-1,4-benzodioxin-3-yl]propyl]naphthalen-2-yl]-N-[(1R,2R)-3-(azetidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]-2,2-difluorobutanamide is sourced from PubChem (CID 166696160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).