1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C36H37F2N5O6 — CID 139323383

IUPAC1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCN1CC(N2CCOCC2)C1
InChIInChI=1S/C36H37F2N5O6/c1-46-32-19-27-29(20-33(32)48-17-12-42-21-26(22-42)43-13-15-47-16-14-43)39-11-8-30(27)49-31-7-6-25(18-28(31)38)41-35(45)36(9-10-36)34(44)40-24-4-2-23(37)3-5-24/h2-8,11,18-20,26H,9-10,12-17,21-22H2,1H3,(H,40,44)(H,41,45)
InChIKeyDUUFUKIIRDHEAQ-UHFFFAOYSA-N
MW673.72 g/mol
LogP5.07
Rot. Bonds12

About 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139323383) has the molecular formula C36H37F2N5O6 and a molecular weight of 673.72 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID139323383
Molecular FormulaC36H37F2N5O6
Molecular Weight673.72 g/mol
Exact Mass673.27
IUPAC Name1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCN1CC(N2CCOCC2)C1
InChIInChI=1S/C36H37F2N5O6/c1-46-32-19-27-29(20-33(32)48-17-12-42-21-26(22-42)43-13-15-47-16-14-43)39-11-8-30(27)49-31-7-6-25(18-28(31)38)41-35(45)36(9-10-36)34(44)40-24-4-2-23(37)3-5-24/h2-8,11,18-20,26H,9-10,12-17,21-22H2,1H3,(H,40,44)(H,41,45)
InChIKeyDUUFUKIIRDHEAQ-UHFFFAOYSA-N
XLogP5.07
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139323383) is 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCN1CC(N2CCOCC2)C1.
What is the InChIKey of 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is DUUFUKIIRDHEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N5O6/c1-46-32-19-27-29(20-33(32)48-17-12-42-21-26(22-42)43-13-15-47-16-14-43)39-11-8-30(27)49-31-7-6-25(18-28(31)38)41-35(45)36(9-10-36)34(44)40-24-4-2-23(37)3-5-24/h2-8,11,18-20,26H,9-10,12-17,21-22H2,1H3,(H,40,44)(H,41,45).
What are the key properties of 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 673.72 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[6-methoxy-7-[2-(3-morpholin-4-ylazetidin-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139323383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).