3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H47FN10O7 — CID 156735839

About 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156735839) has the molecular formula C47H47FN10O7 and a molecular weight of 882.95 g/mol. Its IUPAC name is 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156735839
• Molecular Formula: C47H47FN10O7
• Molecular Weight: 882.95 g/mol
• Exact Mass: 882.36
• IUPAC Name: 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2cc3n(n2)CCN(C(=O)CCCc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)C3)c1=O
• InChI: InChI=1S/C47H47FN10O7/c1-47(2,3)29-17-27-21-50-58(46(65)41(27)35(48)19-29)42-34(25-59)31(13-14-49-42)28-18-36(45(64)54(4)22-28)51-38-20-30-23-55(15-16-57(30)53-38)40(61)10-6-8-26-7-5-9-32-33(26)24-56(44(32)63)37-11-12-39(60)52-43(37)62/h5,7,9,13-14,17-22,37,59H,6,8,10-12,15-16,23-25H2,1-4H3,(H,51,53)(H,52,60,62)
• InChIKey: MUMXSKOVQRZESC-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 206.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.95
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156735839) is 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2cc3n(n2)CCN(C(=O)CCCc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)C3)c1=O.

What is the InChIKey of 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MUMXSKOVQRZESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47FN10O7/c1-47(2,3)29-17-27-21-50-58(46(65)41(27)35(48)19-29)42-34(25-59)31(13-14-49-42)28-18-36(45(64)54(4)22-28)51-38-20-30-23-55(15-16-57(30)53-38)40(61)10-6-8-26-7-5-9-32-33(26)24-56(44(32)63)37-11-12-39(60)52-43(37)62/h5,7,9,13-14,17-22,37,59H,6,8,10-12,15-16,23-25H2,1-4H3,(H,51,53)(H,52,60,62).

What are the key properties of 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 882.95 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156735839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).