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

C37H33F2N5O4 — CID 162645513

IUPAC5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C37H33F2N5O4/c1-46-33-20-26-30(21-34(33)47-18-4-17-44-15-2-3-16-44)40-14-12-31(26)48-32-10-9-25(19-28(32)39)43-37-35-29(11-13-41-37)42-22-27(36(35)45)23-5-7-24(38)8-6-23/h5-14,19-22H,2-4,15-18H2,1H3,(H,41,43)(H,42,45)
InChIKeyGWTSBGPACARJCG-UHFFFAOYSA-N
MW649.70 g/mol
LogP7.83
Rot. Bonds11

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

5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 162645513) has the molecular formula C37H33F2N5O4 and a molecular weight of 649.70 g/mol. Its IUPAC name is 5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID162645513
Molecular FormulaC37H33F2N5O4
Molecular Weight649.70 g/mol
Exact Mass649.25
IUPAC Name5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C37H33F2N5O4/c1-46-33-20-26-30(21-34(33)47-18-4-17-44-15-2-3-16-44)40-14-12-31(26)48-32-10-9-25(19-28(32)39)43-37-35-29(11-13-41-37)42-22-27(36(35)45)23-5-7-24(38)8-6-23/h5-14,19-22H,2-4,15-18H2,1H3,(H,41,43)(H,42,45)
InChIKeyGWTSBGPACARJCG-UHFFFAOYSA-N
XLogP7.83
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 57.83
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-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 162645513) is 5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCCCN1CCCC1.
What is the InChIKey of 5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is GWTSBGPACARJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N5O4/c1-46-33-20-26-30(21-34(33)47-18-4-17-44-15-2-3-16-44)40-14-12-31(26)48-32-10-9-25(19-28(32)39)43-37-35-29(11-13-41-37)42-22-27(36(35)45)23-5-7-24(38)8-6-23/h5-14,19-22H,2-4,15-18H2,1H3,(H,41,43)(H,42,45).
What are the key properties of 5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 649.70 g/mol, XLogP of 7.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 162645513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).