N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

C40H37FN4O6 — CID 71697568

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)c(F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C40H37FN4O6/c1-47-28-11-8-26(9-12-28)34-23-30(29-6-3-4-7-33(29)44-34)40(46)43-27-10-13-37(32(41)22-27)51-36-14-15-42-35-25-39(38(48-2)24-31(35)36)50-19-5-16-45-17-20-49-21-18-45/h3-4,6-15,22-25H,5,16-21H2,1-2H3,(H,43,46)
InChIKeyQHIHEXYFEHLAPO-UHFFFAOYSA-N
MW688.76 g/mol
LogP7.75
Rot. Bonds12

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 71697568) has the molecular formula C40H37FN4O6 and a molecular weight of 688.76 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID71697568
Molecular FormulaC40H37FN4O6
Molecular Weight688.76 g/mol
Exact Mass688.27
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)c(F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C40H37FN4O6/c1-47-28-11-8-26(9-12-28)34-23-30(29-6-3-4-7-33(29)44-34)40(46)43-27-10-13-37(32(41)22-27)51-36-14-15-42-35-25-39(38(48-2)24-31(35)36)50-19-5-16-45-17-20-49-21-18-45/h3-4,6-15,22-25H,5,16-21H2,1-2H3,(H,43,46)
InChIKeyQHIHEXYFEHLAPO-UHFFFAOYSA-N
XLogP7.75
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.76
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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3-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1-(2-phenylacetyl)thiourea
CID 9870238
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CID 24757938
Ki-11502
CID 11554659
N-{4-[(6,7-Dimethoxyquinolin-4-Yl)oxy]-3-Fluorophenyl}-1,5-Dimethyl-3-Oxo-2-Phenyl-2,3-Dihydro-1h-Pyrazole-4-Carboxamide
CID 56604907
2-Benzyl-5-(3-Fluoro-4-{[6-Methoxy-7-(3-Morpholin-4-Ylpropoxy)quinolin-4-Yl]oxy}phenyl)-3-Methylpyrimidin-4(3h)-One
CID 11650194
2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one
CID 11857432
2-Benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3,4-dihydropyrimidin-4-one
CID 11857874

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 71697568) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)c(F)c3)c3ccccc3n2)cc1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is QHIHEXYFEHLAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN4O6/c1-47-28-11-8-26(9-12-28)34-23-30(29-6-3-4-7-33(29)44-34)40(46)43-27-10-13-37(32(41)22-27)51-36-14-15-42-35-25-39(38(48-2)24-31(35)36)50-19-5-16-45-17-20-49-21-18-45/h3-4,6-15,22-25H,5,16-21H2,1-2H3,(H,43,46).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 688.76 g/mol, XLogP of 7.75, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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]-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71697568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).