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

C40H36F2N4O4 — CID 71697465

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(F)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C40H36F2N4O4/c1-48-38-24-31-35(25-39(38)49-21-7-20-46-18-5-2-6-19-46)43-17-16-36(31)50-37-15-14-28(22-32(37)42)44-40(47)30-23-34(26-10-12-27(41)13-11-26)45-33-9-4-3-8-29(30)33/h3-4,8-17,22-25H,2,5-7,18-21H2,1H3,(H,44,47)
InChIKeyNDHAEGOOGOUGQD-UHFFFAOYSA-N
MW674.75 g/mol
LogP9.04
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide (PubChem CID 71697465) has the molecular formula C40H36F2N4O4 and a molecular weight of 674.75 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
PubChem CID71697465
Molecular FormulaC40H36F2N4O4
Molecular Weight674.75 g/mol
Exact Mass674.27
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(F)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C40H36F2N4O4/c1-48-38-24-31-35(25-39(38)49-21-7-20-46-18-5-2-6-19-46)43-17-16-36(31)50-37-15-14-28(22-32(37)42)44-40(47)30-23-34(26-10-12-27(41)13-11-26)45-33-9-4-3-8-29(30)33/h3-4,8-17,22-25H,2,5-7,18-21H2,1H3,(H,44,47)
InChIKeyNDHAEGOOGOUGQD-UHFFFAOYSA-N
XLogP9.04
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 59.04
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 N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide (CID 71697465) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(F)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide?
The InChIKey is NDHAEGOOGOUGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2N4O4/c1-48-38-24-31-35(25-39(38)49-21-7-20-46-18-5-2-6-19-46)43-17-16-36(31)50-37-15-14-28(22-32(37)42)44-40(47)30-23-34(26-10-12-27(41)13-11-26)45-33-9-4-3-8-29(30)33/h3-4,8-17,22-25H,2,5-7,18-21H2,1H3,(H,44,47).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide has a molecular weight of 674.75 g/mol, XLogP of 9.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71697465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).