2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile

C46H43F2N9O5 — CID 174224588

About 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile

2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile (PubChem CID 174224588) has the molecular formula C46H43F2N9O5 and a molecular weight of 839.90 g/mol. Its IUPAC name is 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile
• PubChem CID: 174224588
• Molecular Formula: C46H43F2N9O5
• Molecular Weight: 839.90 g/mol
• Exact Mass: 839.34
• IUPAC Name: 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile
• SMILES: N#Cc1c(N2CC[C@H](F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCN(CC5CN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)c(=O)c2c1
• InChI: InChI=1S/C46H43F2N9O5/c47-30-13-14-54(26-30)40-10-8-38(48)43(37(40)21-49)62-34-6-9-39-36(20-34)46(61)57(27-50-39)32-3-1-31(2-4-32)53-17-15-52(16-18-53)22-28-23-55(24-28)33-5-7-35-29(19-33)25-56(45(35)60)41-11-12-42(58)51-44(41)59/h1-10,19-20,27-28,30,41H,11-18,22-26H2,(H,51,58,59)/t30-,41-/m0/s1
• InChIKey: YXGQYBUWDAOUGM-JFZQCQCWSA-N
• XLogP: 4.76
• TPSA: 147.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.90
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile?

The IUPAC name of 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile (CID 174224588) is 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile is N#Cc1c(N2CC[C@H](F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCN(CC5CN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)c(=O)c2c1.

What is the InChIKey of 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile?

The InChIKey is YXGQYBUWDAOUGM-JFZQCQCWSA-N. The full InChI is InChI=1S/C46H43F2N9O5/c47-30-13-14-54(26-30)40-10-8-38(48)43(37(40)21-49)62-34-6-9-39-36(20-34)46(61)57(27-50-39)32-3-1-31(2-4-32)53-17-15-52(16-18-53)22-28-23-55(24-28)33-5-7-35-29(19-33)25-56(45(35)60)41-11-12-42(58)51-44(41)59/h1-10,19-20,27-28,30,41H,11-18,22-26H2,(H,51,58,59)/t30-,41-/m0/s1.

What are the key properties of 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile?

2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile has a molecular weight of 839.90 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3S)-3-fluoropyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 174224588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).