5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H44F2N10O5 — CID 176695205

About 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176695205) has the molecular formula C45H44F2N10O5 and a molecular weight of 842.91 g/mol. Its IUPAC name is 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 176695205
• Molecular Formula: C45H44F2N10O5
• Molecular Weight: 842.91 g/mol
• Exact Mass: 842.35
• IUPAC Name: 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cc(C)c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C4CCN(CC6(F)CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC4)CC5)ncc3cc2F)cn1
• InChI: InChI=1S/C45H44F2N10O5/c1-25-13-26(2)48-20-35(25)33-14-27-16-38(49-19-28(27)15-36(33)46)50-39-18-31-9-12-55(41(59)21-56(31)52-39)29-7-10-53(11-8-29)22-45(47)23-54(24-45)30-3-4-32-34(17-30)44(62)57(43(32)61)37-5-6-40(58)51-42(37)60/h3-4,13-20,29,37H,5-12,21-24H2,1-2H3,(H,49,50,52)(H,51,58,60)
• InChIKey: SCIIBCFEBSDPIT-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 165.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.91
LogP ≤ 5	4.47
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 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176695205) is 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(C)c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C4CCN(CC6(F)CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC4)CC5)ncc3cc2F)cn1.

What is the InChIKey of 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is SCIIBCFEBSDPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F2N10O5/c1-25-13-26(2)48-20-35(25)33-14-27-16-38(49-19-28(27)15-36(33)46)50-39-18-31-9-12-55(41(59)21-56(31)52-39)29-7-10-53(11-8-29)22-45(47)23-54(24-45)30-3-4-32-34(17-30)44(62)57(43(32)61)37-5-6-40(58)51-42(37)60/h3-4,13-20,29,37H,5-12,21-24H2,1-2H3,(H,49,50,52)(H,51,58,60).

What are the key properties of 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 842.91 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-[2-[[6-(4,6-dimethyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176695205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).