3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C28H27F4N5O6S — CID 169310969

About 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310969) has the molecular formula C28H27F4N5O6S and a molecular weight of 637.61 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310969
• Molecular Formula: C28H27F4N5O6S
• Molecular Weight: 637.61 g/mol
• Exact Mass: 637.16
• IUPAC Name: 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(S(=O)(=O)c5ccc6c(c5)CN(C(=O)C(F)(F)F)CC6)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H27F4N5O6S/c29-21-13-20-18(15-37(26(20)40)22-3-4-24(38)33-25(22)39)12-23(21)34-7-9-36(10-8-34)44(42,43)19-2-1-16-5-6-35(14-17(16)11-19)27(41)28(30,31)32/h1-2,11-13,22H,3-10,14-15H2,(H,33,38,39)
• InChIKey: GDFDFBZHAZPOQN-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 127.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.61
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310969) is 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(S(=O)(=O)c5ccc6c(c5)CN(C(=O)C(F)(F)F)CC6)CC4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GDFDFBZHAZPOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O6S/c29-21-13-20-18(15-37(26(20)40)22-3-4-24(38)33-25(22)39)12-23(21)34-7-9-36(10-8-34)44(42,43)19-2-1-16-5-6-35(14-17(16)11-19)27(41)28(30,31)32/h1-2,11-13,22H,3-10,14-15H2,(H,33,38,39).

What are the key properties of 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 637.61 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).