5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one

C36H32FN5O5 — CID 162660418

IUPAC5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)ccnc2cc1OCCN1CCOCC1
InChIInChI=1S/C36H32FN5O5/c1-44-32-20-25-29(21-33(32)46-18-15-42-13-16-45-17-14-42)38-12-10-30(25)47-31-8-7-24(19-27(31)37)41-36-34-28(9-11-39-36)40-22-26(35(34)43)23-5-3-2-4-6-23/h2-12,19-22H,13-18H2,1H3,(H,39,41)(H,40,43)
InChIKeyVBKSTXWRRJVEEF-UHFFFAOYSA-N
MW633.68 g/mol
LogP6.53
Rot. Bonds10

About 5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one

5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one (PubChem CID 162660418) has the molecular formula C36H32FN5O5 and a molecular weight of 633.68 g/mol. Its IUPAC name is 5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one
PubChem CID162660418
Molecular FormulaC36H32FN5O5
Molecular Weight633.68 g/mol
Exact Mass633.24
IUPAC Name5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)ccnc2cc1OCCN1CCOCC1
InChIInChI=1S/C36H32FN5O5/c1-44-32-20-25-29(21-33(32)46-18-15-42-13-16-45-17-14-42)38-12-10-30(25)47-31-8-7-24(19-27(31)37)41-36-34-28(9-11-39-36)40-22-26(35(34)43)23-5-3-2-4-6-23/h2-12,19-22H,13-18H2,1H3,(H,39,41)(H,40,43)
InChIKeyVBKSTXWRRJVEEF-UHFFFAOYSA-N
XLogP6.53
TPSA110.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one (CID 162660418) is 5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one is COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)ccnc2cc1OCCN1CCOCC1.
What is the InChIKey of 5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one?
The InChIKey is VBKSTXWRRJVEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O5/c1-44-32-20-25-29(21-33(32)46-18-15-42-13-16-45-17-14-42)38-12-10-30(25)47-31-8-7-24(19-27(31)37)41-36-34-28(9-11-39-36)40-22-26(35(34)43)23-5-3-2-4-6-23/h2-12,19-22H,13-18H2,1H3,(H,39,41)(H,40,43).
What are the key properties of 5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one has a molecular weight of 633.68 g/mol, XLogP of 6.53, 10 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-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyanilino]-3-phenyl-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 162660418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).