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

C39H33ClF2N4O5 — CID 71698085

IUPAC2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C39H33ClF2N4O5/c1-48-37-22-30-34(23-38(37)50-15-3-12-46-13-16-49-17-14-46)43-11-10-35(30)51-36-9-7-27(20-31(36)42)44-39(47)29-21-33(24-4-2-5-25(40)18-24)45-32-8-6-26(41)19-28(29)32/h2,4-11,18-23H,3,12-17H2,1H3,(H,44,47)
InChIKeyCBQVYYAOAXGPTL-UHFFFAOYSA-N
MW711.17 g/mol
LogP8.54
Rot. Bonds11

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

2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (PubChem CID 71698085) has the molecular formula C39H33ClF2N4O5 and a molecular weight of 711.17 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
PubChem CID71698085
Molecular FormulaC39H33ClF2N4O5
Molecular Weight711.17 g/mol
Exact Mass710.21
IUPAC Name2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C39H33ClF2N4O5/c1-48-37-22-30-34(23-38(37)50-15-3-12-46-13-16-49-17-14-46)43-11-10-35(30)51-36-9-7-27(20-31(36)42)44-39(47)29-21-33(24-4-2-5-25(40)18-24)45-32-8-6-26(41)19-28(29)32/h2,4-11,18-23H,3,12-17H2,1H3,(H,44,47)
InChIKeyCBQVYYAOAXGPTL-UHFFFAOYSA-N
XLogP8.54
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.17
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (CID 71698085) is 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The InChIKey is CBQVYYAOAXGPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClF2N4O5/c1-48-37-22-30-34(23-38(37)50-15-3-12-46-13-16-49-17-14-46)43-11-10-35(30)51-36-9-7-27(20-31(36)42)44-39(47)29-21-33(24-4-2-5-25(40)18-24)45-32-8-6-26(41)19-28(29)32/h2,4-11,18-23H,3,12-17H2,1H3,(H,44,47).
What are the key properties of 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide has a molecular weight of 711.17 g/mol, XLogP of 8.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is sourced from PubChem (CID 71698085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).