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

C37H33F2N5O5 — CID 71621318

IUPAC5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-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)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C37H33F2N5O5/c1-46-33-20-26-30(21-34(33)48-16-2-13-44-14-17-47-18-15-44)40-12-10-31(26)49-32-8-7-25(19-28(32)39)43-37-35-29(9-11-41-37)42-22-27(36(35)45)23-3-5-24(38)6-4-23/h3-12,19-22H,2,13-18H2,1H3,(H,41,43)(H,42,45)
InChIKeySDRAXRXBNIWDMA-UHFFFAOYSA-N
MW665.70 g/mol
LogP7.06
Rot. Bonds11

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

5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 71621318) has the molecular formula C37H33F2N5O5 and a molecular weight of 665.70 g/mol. Its IUPAC name is 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-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-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID71621318
Molecular FormulaC37H33F2N5O5
Molecular Weight665.70 g/mol
Exact Mass665.24
IUPAC Name5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-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)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C37H33F2N5O5/c1-46-33-20-26-30(21-34(33)48-16-2-13-44-14-17-47-18-15-44)40-12-10-31(26)49-32-8-7-25(19-28(32)39)43-37-35-29(9-11-41-37)42-22-27(36(35)45)23-3-5-24(38)6-4-23/h3-12,19-22H,2,13-18H2,1H3,(H,41,43)(H,42,45)
InChIKeySDRAXRXBNIWDMA-UHFFFAOYSA-N
XLogP7.06
TPSA110.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.70
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-morpholin-4-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-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 71621318) is 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-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-morpholin-4-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-morpholin-4-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)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is SDRAXRXBNIWDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N5O5/c1-46-33-20-26-30(21-34(33)48-16-2-13-44-14-17-47-18-15-44)40-12-10-31(26)49-32-8-7-25(19-28(32)39)43-37-35-29(9-11-41-37)42-22-27(36(35)45)23-3-5-24(38)6-4-23/h3-12,19-22H,2,13-18H2,1H3,(H,41,43)(H,42,45).
What are the key properties of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 665.70 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71621318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).