1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C36H36F2N4O5 — CID 46206153

IUPAC1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1C(C)N1CCC2(CCOC2)C1
InChIInChI=1S/C36H36F2N4O5/c1-22(42-15-12-35(20-42)13-16-46-21-35)26-18-29-27(19-32(26)45-2)30(9-14-39-29)47-31-8-7-25(17-28(31)38)41-34(44)36(10-11-36)33(43)40-24-5-3-23(37)4-6-24/h3-9,14,17-19,22H,10-13,15-16,20-21H2,1-2H3,(H,40,43)(H,41,44)
InChIKeySDFGVOXVALWWBF-UHFFFAOYSA-N
MW642.70 g/mol
LogP6.84
Rot. Bonds9

About 1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 46206153) has the molecular formula C36H36F2N4O5 and a molecular weight of 642.70 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID46206153
Molecular FormulaC36H36F2N4O5
Molecular Weight642.70 g/mol
Exact Mass642.27
IUPAC Name1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1C(C)N1CCC2(CCOC2)C1
InChIInChI=1S/C36H36F2N4O5/c1-22(42-15-12-35(20-42)13-16-46-21-35)26-18-29-27(19-32(26)45-2)30(9-14-39-29)47-31-8-7-25(17-28(31)38)41-34(44)36(10-11-36)33(43)40-24-5-3-23(37)4-6-24/h3-9,14,17-19,22H,10-13,15-16,20-21H2,1-2H3,(H,40,43)(H,41,44)
InChIKeySDFGVOXVALWWBF-UHFFFAOYSA-N
XLogP6.84
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 46206153) is 1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]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-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]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)ccnc2cc1C(C)N1CCC2(CCOC2)C1.
What is the InChIKey of 1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is SDFGVOXVALWWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O5/c1-22(42-15-12-35(20-42)13-16-46-21-35)26-18-29-27(19-32(26)45-2)30(9-14-39-29)47-31-8-7-25(17-28(31)38)41-34(44)36(10-11-36)33(43)40-24-5-3-23(37)4-6-24/h3-9,14,17-19,22H,10-13,15-16,20-21H2,1-2H3,(H,40,43)(H,41,44).
What are the key properties of 1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 642.70 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[6-methoxy-7-[1-(2-oxa-7-azaspiro[4.4]nonan-7-yl)ethyl]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 46206153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).