2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile

C46H43F2N9O5 — CID 174224671

IUPAC2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile
SMILESN#Cc1c(N2CCC(F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCN(CC5CN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)c(=O)c2c1
InChIInChI=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)
InChIKeyYXGQYBUWDAOUGM-UHFFFAOYSA-N
MW839.90 g/mol
LogP4.76
Rot. Bonds9

About 2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile

2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile (PubChem CID 174224671) has the molecular formula C46H43F2N9O5 and a molecular weight of 839.90 g/mol. Its IUPAC name is 2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile
PubChem CID174224671
Molecular FormulaC46H43F2N9O5
Molecular Weight839.90 g/mol
Exact Mass839.34
IUPAC Name2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile
SMILESN#Cc1c(N2CCC(F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCN(CC5CN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)c(=O)c2c1
InChIInChI=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)
InChIKeyYXGQYBUWDAOUGM-UHFFFAOYSA-N
XLogP4.76
TPSA147.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.90
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile (CID 174224671) is 2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile is N#Cc1c(N2CCC(F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCN(CC5CN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)c(=O)c2c1.
What is the InChIKey of 2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile?
The InChIKey is YXGQYBUWDAOUGM-UHFFFAOYSA-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).
What are the key properties of 2-[3-[4-[4-[[1-[2-(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-(3-fluoropyrrolidin-1-yl)benzonitrile?
2-[3-[4-[4-[[1-[2-(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-(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-(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-(3-fluoropyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 174224671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).