3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H49F2N11O4 — CID 176694963

About 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176694963) has the molecular formula C46H49F2N11O4 and a molecular weight of 857.97 g/mol. Its IUPAC name is 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176694963
• Molecular Formula: C46H49F2N11O4
• Molecular Weight: 857.97 g/mol
• Exact Mass: 857.39
• IUPAC Name: 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1ncnc(C)c1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C3CCN(CC5CCN(c6ccc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC3)CC4)ncc2cc1F
• InChI: InChI=1S/C46H49F2N11O4/c1-26-43(27(2)51-25-50-26)34-17-29-19-39(49-21-30(29)18-36(34)47)52-40-20-32-11-16-57(42(61)24-59(32)54-40)31-9-12-55(13-10-31)22-28-7-14-56(15-8-28)37-4-3-33-35(44(37)48)23-58(46(33)63)38-5-6-41(60)53-45(38)62/h3-4,17-21,25,28,31,38H,5-16,22-24H2,1-2H3,(H,49,52,54)(H,53,60,62)
• InChIKey: UILUIZCSNWVIFO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 161.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.97
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176694963) is 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ncnc(C)c1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C3CCN(CC5CCN(c6ccc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC3)CC4)ncc2cc1F.

What is the InChIKey of 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UILUIZCSNWVIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F2N11O4/c1-26-43(27(2)51-25-50-26)34-17-29-19-39(49-21-30(29)18-36(34)47)52-40-20-32-11-16-57(42(61)24-59(32)54-40)31-9-12-55(13-10-31)22-28-7-14-56(15-8-28)37-4-3-33-35(44(37)48)23-58(46(33)63)38-5-6-41(60)53-45(38)62/h3-4,17-21,25,28,31,38H,5-16,22-24H2,1-2H3,(H,49,52,54)(H,53,60,62).

What are the key properties of 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 857.97 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[2-[[6-(4,6-dimethylpyrimidin-5-yl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176694963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).