bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate

C48H44Cl2F2N8O10 — CID 87834562

IUPACbis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)COC(=O)/C=C\C(=O)OCC(=O)N2CCC(Oc3cc4c(Nc5cccc(Cl)c5F)ncnc4cc3OC)CC2)CC1
InChIInChI=1S/C48H44Cl2F2N8O10/c1-65-37-21-35-29(47(55-25-53-35)57-33-7-3-5-31(49)45(33)51)19-39(37)69-27-11-15-59(16-12-27)41(61)23-67-43(63)9-10-44(64)68-24-42(62)60-17-13-28(14-18-60)70-40-20-30-36(22-38(40)66-2)54-26-56-48(30)58-34-8-4-6-32(50)46(34)52/h3-10,19-22,25-28H,11-18,23-24H2,1-2H3,(H,53,55,57)(H,54,56,58)/b10-9-
InChIKeyIBEUIADUVPZCNF-KTKRTIGZSA-N
MW1001.83 g/mol
LogP7.74
Rot. Bonds16

About bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate

bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate (PubChem CID 87834562) has the molecular formula C48H44Cl2F2N8O10 and a molecular weight of 1001.83 g/mol. Its IUPAC name is bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate
PubChem CID87834562
Molecular FormulaC48H44Cl2F2N8O10
Molecular Weight1001.83 g/mol
Exact Mass1000.25
IUPAC Namebis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)COC(=O)/C=C\C(=O)OCC(=O)N2CCC(Oc3cc4c(Nc5cccc(Cl)c5F)ncnc4cc3OC)CC2)CC1
InChIInChI=1S/C48H44Cl2F2N8O10/c1-65-37-21-35-29(47(55-25-53-35)57-33-7-3-5-31(49)45(33)51)19-39(37)69-27-11-15-59(16-12-27)41(61)23-67-43(63)9-10-44(64)68-24-42(62)60-17-13-28(14-18-60)70-40-20-30-36(22-38(40)66-2)54-26-56-48(30)58-34-8-4-6-32(50)46(34)52/h3-10,19-22,25-28H,11-18,23-24H2,1-2H3,(H,53,55,57)(H,54,56,58)/b10-9-
InChIKeyIBEUIADUVPZCNF-KTKRTIGZSA-N
XLogP7.74
TPSA205.76 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.83
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate?
The IUPAC name of bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate (CID 87834562) is bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)COC(=O)/C=C\C(=O)OCC(=O)N2CCC(Oc3cc4c(Nc5cccc(Cl)c5F)ncnc4cc3OC)CC2)CC1.
What is the InChIKey of bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate?
The InChIKey is IBEUIADUVPZCNF-KTKRTIGZSA-N. The full InChI is InChI=1S/C48H44Cl2F2N8O10/c1-65-37-21-35-29(47(55-25-53-35)57-33-7-3-5-31(49)45(33)51)19-39(37)69-27-11-15-59(16-12-27)41(61)23-67-43(63)9-10-44(64)68-24-42(62)60-17-13-28(14-18-60)70-40-20-30-36(22-38(40)66-2)54-26-56-48(30)58-34-8-4-6-32(50)46(34)52/h3-10,19-22,25-28H,11-18,23-24H2,1-2H3,(H,53,55,57)(H,54,56,58)/b10-9-.
What are the key properties of bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate?
bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate has a molecular weight of 1001.83 g/mol, XLogP of 7.74, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-oxoethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 87834562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).