5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one

C35H34F2N4O5 — CID 11858286

IUPAC5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C35H34F2N4O5/c1-40-34(18-23-4-7-25(36)8-5-23)39-22-27(35(40)42)24-6-9-31(28(37)19-24)46-30-10-11-38-29-21-33(32(43-2)20-26(29)30)45-15-3-12-41-13-16-44-17-14-41/h4-11,19-22H,3,12-18H2,1-2H3
InChIKeyMYPQPZOTEGVVQY-UHFFFAOYSA-N
MW628.68 g/mol
LogP5.77
Rot. Bonds11

About 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one

5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one (PubChem CID 11858286) has the molecular formula C35H34F2N4O5 and a molecular weight of 628.68 g/mol. Its IUPAC name is 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one
PubChem CID11858286
Molecular FormulaC35H34F2N4O5
Molecular Weight628.68 g/mol
Exact Mass628.25
IUPAC Name5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one
SMILESCOc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C35H34F2N4O5/c1-40-34(18-23-4-7-25(36)8-5-23)39-22-27(35(40)42)24-6-9-31(28(37)19-24)46-30-10-11-38-29-21-33(32(43-2)20-26(29)30)45-15-3-12-41-13-16-44-17-14-41/h4-11,19-22H,3,12-18H2,1-2H3
InChIKeyMYPQPZOTEGVVQY-UHFFFAOYSA-N
XLogP5.77
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 55.77
H-Bond Donors ≤ 50
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]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one?
The IUPAC name of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one (CID 11858286) is 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one is COc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one?
The InChIKey is MYPQPZOTEGVVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O5/c1-40-34(18-23-4-7-25(36)8-5-23)39-22-27(35(40)42)24-6-9-31(28(37)19-24)46-30-10-11-38-29-21-33(32(43-2)20-26(29)30)45-15-3-12-41-13-16-44-17-14-41/h4-11,19-22H,3,12-18H2,1-2H3.
What are the key properties of 5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one?
5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one has a molecular weight of 628.68 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 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]oxyphenyl]-2-[(4-fluorophenyl)methyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 11858286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).