2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone

C29H32F2N4O6S — CID 146490538

About 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone

2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone (PubChem CID 146490538) has the molecular formula C29H32F2N4O6S and a molecular weight of 602.66 g/mol. Its IUPAC name is 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
• PubChem CID: 146490538
• Molecular Formula: C29H32F2N4O6S
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.20
• IUPAC Name: 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
• SMILES: O=C(C(O)c1cccc(N2CC3CNCC(C2)C3(F)F)c1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
• InChI: InChI=1S/C29H32F2N4O6S/c30-29(31)21-10-32-11-22(29)17-33(16-21)23-3-1-2-18(8-23)27(36)28(37)34-12-19-14-35(15-20(19)13-34)42(38,39)24-4-5-25-26(9-24)41-7-6-40-25/h1-5,8-9,21-22,27,32,36H,6-7,10-17H2
• InChIKey: PRLDXEWIIYEAGA-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone?

The IUPAC name of 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone (CID 146490538) is 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone.

What is the SMILES notation for 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone?

The canonical SMILES for 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone is O=C(C(O)c1cccc(N2CC3CNCC(C2)C3(F)F)c1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2.

What is the InChIKey of 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone?

The InChIKey is PRLDXEWIIYEAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O6S/c30-29(31)21-10-32-11-22(29)17-33(16-21)23-3-1-2-18(8-23)27(36)28(37)34-12-19-14-35(15-20(19)13-34)42(38,39)24-4-5-25-26(9-24)41-7-6-40-25/h1-5,8-9,21-22,27,32,36H,6-7,10-17H2.

What are the key properties of 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone?

2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone has a molecular weight of 602.66 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 146490538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).