5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide

C36H39FN4O6 — CID 143976572

About 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide

5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide (PubChem CID 143976572) has the molecular formula C36H39FN4O6 and a molecular weight of 642.73 g/mol. Its IUPAC name is 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide
• PubChem CID: 143976572
• Molecular Formula: C36H39FN4O6
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.29
• IUPAC Name: 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide
• SMILES: CNc1ccc(Oc2ccnc3cc(OCC(O)CN4CC(O)C5(CC5)C4)ccc23)c(F)c1.O=CC1(C(=O)Nc2ccccc2)CC1
• InChI: InChI=1S/C25H28FN3O4.C11H11NO2/c1-27-16-2-5-23(20(26)10-16)33-22-6-9-28-21-11-18(3-4-19(21)22)32-14-17(30)12-29-13-24(31)25(15-29)7-8-25;13-8-11(6-7-11)10(14)12-9-4-2-1-3-5-9/h2-6,9-11,17,24,27,30-31H,7-8,12-15H2,1H3;1-5,8H,6-7H2,(H,12,14)
• InChIKey: KYKGLTUCULXJSF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 133.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide?

The IUPAC name of 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide (CID 143976572) is 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide?

The canonical SMILES for 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide is CNc1ccc(Oc2ccnc3cc(OCC(O)CN4CC(O)C5(CC5)C4)ccc23)c(F)c1.O=CC1(C(=O)Nc2ccccc2)CC1.

What is the InChIKey of 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide?

The InChIKey is KYKGLTUCULXJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4.C11H11NO2/c1-27-16-2-5-23(20(26)10-16)33-22-6-9-28-21-11-18(3-4-19(21)22)32-14-17(30)12-29-13-24(31)25(15-29)7-8-25;13-8-11(6-7-11)10(14)12-9-4-2-1-3-5-9/h2-6,9-11,17,24,27,30-31H,7-8,12-15H2,1H3;1-5,8H,6-7H2,(H,12,14).

What are the key properties of 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide?

5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide has a molecular weight of 642.73 g/mol, XLogP of 5.01, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 143976572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).