6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide

C41H38F2N4O4 — CID 71697980

IUPAC6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C41H38F2N4O4/c1-26-7-9-27(10-8-26)35-23-31(30-21-28(42)11-13-34(30)46-35)41(48)45-29-12-14-38(33(43)22-29)51-37-15-16-44-36-25-40(39(49-2)24-32(36)37)50-20-6-19-47-17-4-3-5-18-47/h7-16,21-25H,3-6,17-20H2,1-2H3,(H,45,48)
InChIKeyYCHICXJMFVCFQB-UHFFFAOYSA-N
MW688.78 g/mol
LogP9.34
Rot. Bonds11

About 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide

6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 71697980) has the molecular formula C41H38F2N4O4 and a molecular weight of 688.78 g/mol. Its IUPAC name is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID71697980
Molecular FormulaC41H38F2N4O4
Molecular Weight688.78 g/mol
Exact Mass688.29
IUPAC Name6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C41H38F2N4O4/c1-26-7-9-27(10-8-26)35-23-31(30-21-28(42)11-13-34(30)46-35)41(48)45-29-12-14-38(33(43)22-29)51-37-15-16-44-36-25-40(39(49-2)24-32(36)37)50-20-6-19-47-17-4-3-5-18-47/h7-16,21-25H,3-6,17-20H2,1-2H3,(H,45,48)
InChIKeyYCHICXJMFVCFQB-UHFFFAOYSA-N
XLogP9.34
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide (CID 71697980) is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is YCHICXJMFVCFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F2N4O4/c1-26-7-9-27(10-8-26)35-23-31(30-21-28(42)11-13-34(30)46-35)41(48)45-29-12-14-38(33(43)22-29)51-37-15-16-44-36-25-40(39(49-2)24-32(36)37)50-20-6-19-47-17-4-3-5-18-47/h7-16,21-25H,3-6,17-20H2,1-2H3,(H,45,48).
What are the key properties of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 688.78 g/mol, XLogP of 9.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71697980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).