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

C42H40F2N4O4 — CID 71698183

IUPAC6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C42H40F2N4O4/c1-26-5-7-28(8-6-26)36-23-32(31-21-29(43)9-11-35(31)47-36)42(49)46-30-10-12-39(34(44)22-30)52-38-13-16-45-37-25-41(40(50-3)24-33(37)38)51-20-4-17-48-18-14-27(2)15-19-48/h5-13,16,21-25,27H,4,14-15,17-20H2,1-3H3,(H,46,49)
InChIKeyJPILOKCQOSEJCY-UHFFFAOYSA-N
MW702.80 g/mol
LogP9.59
Rot. Bonds11

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

6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 71698183) has the molecular formula C42H40F2N4O4 and a molecular weight of 702.80 g/mol. Its IUPAC name is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID71698183
Molecular FormulaC42H40F2N4O4
Molecular Weight702.80 g/mol
Exact Mass702.30
IUPAC Name6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C42H40F2N4O4/c1-26-5-7-28(8-6-26)36-23-32(31-21-29(43)9-11-35(31)47-36)42(49)46-30-10-12-39(34(44)22-30)52-38-13-16-45-37-25-41(40(50-3)24-33(37)38)51-20-4-17-48-18-14-27(2)15-19-48/h5-13,16,21-25,27H,4,14-15,17-20H2,1-3H3,(H,46,49)
InChIKeyJPILOKCQOSEJCY-UHFFFAOYSA-N
XLogP9.59
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide (CID 71698183) is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]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-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.
What is the InChIKey of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is JPILOKCQOSEJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N4O4/c1-26-5-7-28(8-6-26)36-23-32(31-21-29(43)9-11-35(31)47-36)42(49)46-30-10-12-39(34(44)22-30)52-38-13-16-45-37-25-41(40(50-3)24-33(37)38)51-20-4-17-48-18-14-27(2)15-19-48/h5-13,16,21-25,27H,4,14-15,17-20H2,1-3H3,(H,46,49).
What are the key properties of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 702.80 g/mol, XLogP of 9.59, 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-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71698183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).