5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one

C36H32FN5O4 — CID 162671417

IUPAC5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one
SMILESO=c1c(-c2ccccc2)c[nH]c2ccnc(Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)ccc45)c(F)c3)c12
InChIInChI=1S/C36H32FN5O4/c37-29-21-25(41-36-34-30(11-13-39-36)40-23-28(35(34)43)24-5-2-1-3-6-24)7-10-33(29)46-32-12-14-38-31-22-26(8-9-27(31)32)45-18-4-15-42-16-19-44-20-17-42/h1-3,5-14,21-23H,4,15-20H2,(H,39,41)(H,40,43)
InChIKeyDOSAKMBVVYUGDI-UHFFFAOYSA-N
MW617.68 g/mol
LogP6.91
Rot. Bonds10

About 5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one

5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one (PubChem CID 162671417) has the molecular formula C36H32FN5O4 and a molecular weight of 617.68 g/mol. Its IUPAC name is 5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one
PubChem CID162671417
Molecular FormulaC36H32FN5O4
Molecular Weight617.68 g/mol
Exact Mass617.24
IUPAC Name5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one
SMILESO=c1c(-c2ccccc2)c[nH]c2ccnc(Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)ccc45)c(F)c3)c12
InChIInChI=1S/C36H32FN5O4/c37-29-21-25(41-36-34-30(11-13-39-36)40-23-28(35(34)43)24-5-2-1-3-6-24)7-10-33(29)46-32-12-14-38-31-22-26(8-9-27(31)32)45-18-4-15-42-16-19-44-20-17-42/h1-3,5-14,21-23H,4,15-20H2,(H,39,41)(H,40,43)
InChIKeyDOSAKMBVVYUGDI-UHFFFAOYSA-N
XLogP6.91
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one (CID 162671417) is 5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one is O=c1c(-c2ccccc2)c[nH]c2ccnc(Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)ccc45)c(F)c3)c12.
What is the InChIKey of 5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one?
The InChIKey is DOSAKMBVVYUGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O4/c37-29-21-25(41-36-34-30(11-13-39-36)40-23-28(35(34)43)24-5-2-1-3-6-24)7-10-33(29)46-32-12-14-38-31-22-26(8-9-27(31)32)45-18-4-15-42-16-19-44-20-17-42/h1-3,5-14,21-23H,4,15-20H2,(H,39,41)(H,40,43).
What are the key properties of 5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one has a molecular weight of 617.68 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 162671417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).