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

C40H37FN4O4 — CID 71697462

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C40H37FN4O4/c1-47-38-25-31-35(26-39(38)48-22-10-21-45-19-8-3-9-20-45)42-18-17-36(31)49-37-16-15-28(23-32(37)41)43-40(46)30-24-34(27-11-4-2-5-12-27)44-33-14-7-6-13-29(30)33/h2,4-7,11-18,23-26H,3,8-10,19-22H2,1H3,(H,43,46)
InChIKeyYVZRDYCKRBWYLQ-UHFFFAOYSA-N
MW656.76 g/mol
LogP8.90
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide (PubChem CID 71697462) has the molecular formula C40H37FN4O4 and a molecular weight of 656.76 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
PubChem CID71697462
Molecular FormulaC40H37FN4O4
Molecular Weight656.76 g/mol
Exact Mass656.28
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C40H37FN4O4/c1-47-38-25-31-35(26-39(38)48-22-10-21-45-19-8-3-9-20-45)42-18-17-36(31)49-37-16-15-28(23-32(37)41)43-40(46)30-24-34(27-11-4-2-5-12-27)44-33-14-7-6-13-29(30)33/h2,4-7,11-18,23-26H,3,8-10,19-22H2,1H3,(H,43,46)
InChIKeyYVZRDYCKRBWYLQ-UHFFFAOYSA-N
XLogP8.90
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 58.90
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-phenylquinoline-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide (CID 71697462) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is YVZRDYCKRBWYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN4O4/c1-47-38-25-31-35(26-39(38)48-22-10-21-45-19-8-3-9-20-45)42-18-17-36(31)49-37-16-15-28(23-32(37)41)43-40(46)30-24-34(27-11-4-2-5-12-27)44-33-14-7-6-13-29(30)33/h2,4-7,11-18,23-26H,3,8-10,19-22H2,1H3,(H,43,46).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 656.76 g/mol, XLogP of 8.90, 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-phenylquinoline-4-carboxamide is sourced from PubChem (CID 71697462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).