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

C41H37ClF2N4O4 — CID 71698087

IUPAC2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C41H37ClF2N4O4/c1-25-12-16-48(17-13-25)15-4-18-51-40-24-36-32(23-39(40)50-2)37(11-14-45-36)52-38-10-8-29(21-33(38)44)46-41(49)31-22-35(26-5-3-6-27(42)19-26)47-34-9-7-28(43)20-30(31)34/h3,5-11,14,19-25H,4,12-13,15-18H2,1-2H3,(H,46,49)
InChIKeyVODLZXJWEDNALT-UHFFFAOYSA-N
MW723.22 g/mol
LogP9.94
Rot. Bonds11

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

2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (PubChem CID 71698087) has the molecular formula C41H37ClF2N4O4 and a molecular weight of 723.22 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
PubChem CID71698087
Molecular FormulaC41H37ClF2N4O4
Molecular Weight723.22 g/mol
Exact Mass722.25
IUPAC Name2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C41H37ClF2N4O4/c1-25-12-16-48(17-13-25)15-4-18-51-40-24-36-32(23-39(40)50-2)37(11-14-45-36)52-38-10-8-29(21-33(38)44)46-41(49)31-22-35(26-5-3-6-27(42)19-26)47-34-9-7-28(43)20-30(31)34/h3,5-11,14,19-25H,4,12-13,15-18H2,1-2H3,(H,46,49)
InChIKeyVODLZXJWEDNALT-UHFFFAOYSA-N
XLogP9.94
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.22
LogP ≤ 59.94
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 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (CID 71698087) is 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]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-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
The InChIKey is VODLZXJWEDNALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37ClF2N4O4/c1-25-12-16-48(17-13-25)15-4-18-51-40-24-36-32(23-39(40)50-2)37(11-14-45-36)52-38-10-8-29(21-33(38)44)46-41(49)31-22-35(26-5-3-6-27(42)19-26)47-34-9-7-28(43)20-30(31)34/h3,5-11,14,19-25H,4,12-13,15-18H2,1-2H3,(H,46,49).
What are the key properties of 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?
2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide has a molecular weight of 723.22 g/mol, XLogP of 9.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is sourced from PubChem (CID 71698087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).