N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide

C39H33F4N5O6 — CID 71498155

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C39H33F4N5O6/c1-51-34-22-26-29(23-35(34)53-18-6-15-47-16-19-52-20-17-47)44-14-13-32(26)54-33-12-11-24(21-28(33)40)45-38(50)36-37(49)25-7-2-4-9-30(25)48(46-36)31-10-5-3-8-27(31)39(41,42)43/h2-5,7-14,21-23H,6,15-20H2,1H3,(H,45,50)
InChIKeyYRIRNSUDWILAQP-UHFFFAOYSA-N
MW743.71 g/mol
LogP7.25
Rot. Bonds11

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide (PubChem CID 71498155) has the molecular formula C39H33F4N5O6 and a molecular weight of 743.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide
PubChem CID71498155
Molecular FormulaC39H33F4N5O6
Molecular Weight743.71 g/mol
Exact Mass743.24
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C39H33F4N5O6/c1-51-34-22-26-29(23-35(34)53-18-6-15-47-16-19-52-20-17-47)44-14-13-32(26)54-33-12-11-24(21-28(33)40)45-38(50)36-37(49)25-7-2-4-9-30(25)48(46-36)31-10-5-3-8-27(31)39(41,42)43/h2-5,7-14,21-23H,6,15-20H2,1H3,(H,45,50)
InChIKeyYRIRNSUDWILAQP-UHFFFAOYSA-N
XLogP7.25
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.71
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide (CID 71498155) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide?
The InChIKey is YRIRNSUDWILAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F4N5O6/c1-51-34-22-26-29(23-35(34)53-18-6-15-47-16-19-52-20-17-47)44-14-13-32(26)54-33-12-11-24(21-28(33)40)45-38(50)36-37(49)25-7-2-4-9-30(25)48(46-36)31-10-5-3-8-27(31)39(41,42)43/h2-5,7-14,21-23H,6,15-20H2,1H3,(H,45,50).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide has a molecular weight of 743.71 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide is sourced from PubChem (CID 71498155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).