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

C39H35F2N5O5 — CID 71498174

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(F)c5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C39H35F2N5O5/c1-49-35-23-29-31(24-36(35)50-20-8-19-45-17-5-2-6-18-45)42-16-15-33(29)51-34-14-13-26(22-30(34)41)43-39(48)37-38(47)28-11-3-4-12-32(28)46(44-37)27-10-7-9-25(40)21-27/h3-4,7,9-16,21-24H,2,5-6,8,17-20H2,1H3,(H,43,48)
InChIKeyLGOXXSVEWLLEKB-UHFFFAOYSA-N
MW691.74 g/mol
LogP7.52
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide (PubChem CID 71498174) has the molecular formula C39H35F2N5O5 and a molecular weight of 691.74 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide
PubChem CID71498174
Molecular FormulaC39H35F2N5O5
Molecular Weight691.74 g/mol
Exact Mass691.26
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(F)c5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C39H35F2N5O5/c1-49-35-23-29-31(24-36(35)50-20-8-19-45-17-5-2-6-18-45)42-16-15-33(29)51-34-14-13-26(22-30(34)41)43-39(48)37-38(47)28-11-3-4-12-32(28)46(44-37)27-10-7-9-25(40)21-27/h3-4,7,9-16,21-24H,2,5-6,8,17-20H2,1H3,(H,43,48)
InChIKeyLGOXXSVEWLLEKB-UHFFFAOYSA-N
XLogP7.52
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.74
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide (CID 71498174) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(F)c5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide?
The InChIKey is LGOXXSVEWLLEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F2N5O5/c1-49-35-23-29-31(24-36(35)50-20-8-19-45-17-5-2-6-18-45)42-16-15-33(29)51-34-14-13-26(22-30(34)41)43-39(48)37-38(47)28-11-3-4-12-32(28)46(44-37)27-10-7-9-25(40)21-27/h3-4,7,9-16,21-24H,2,5-6,8,17-20H2,1H3,(H,43,48).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide has a molecular weight of 691.74 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-(3-fluorophenyl)-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 71498174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).