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

C41H38F2N4O5 — CID 71697981

IUPAC6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C41H38F2N4O5/c1-49-29-11-7-26(8-12-29)35-23-31(30-21-27(42)9-13-34(30)46-35)41(48)45-28-10-14-38(33(43)22-28)52-37-15-16-44-36-25-40(39(50-2)24-32(36)37)51-20-6-19-47-17-4-3-5-18-47/h7-16,21-25H,3-6,17-20H2,1-2H3,(H,45,48)
InChIKeyMRZXKRZICOTLCN-UHFFFAOYSA-N
MW704.77 g/mol
LogP9.04
Rot. Bonds12

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

6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 71697981) has the molecular formula C41H38F2N4O5 and a molecular weight of 704.77 g/mol. Its IUPAC name is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID71697981
Molecular FormulaC41H38F2N4O5
Molecular Weight704.77 g/mol
Exact Mass704.28
IUPAC Name6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C41H38F2N4O5/c1-49-29-11-7-26(8-12-29)35-23-31(30-21-27(42)9-13-34(30)46-35)41(48)45-28-10-14-38(33(43)22-28)52-37-15-16-44-36-25-40(39(50-2)24-32(36)37)51-20-6-19-47-17-4-3-5-18-47/h7-16,21-25H,3-6,17-20H2,1-2H3,(H,45,48)
InChIKeyMRZXKRZICOTLCN-UHFFFAOYSA-N
XLogP9.04
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.77
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 71697981) is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)c3cc(F)ccc3n2)cc1.
What is the InChIKey of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is MRZXKRZICOTLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F2N4O5/c1-49-29-11-7-26(8-12-29)35-23-31(30-21-27(42)9-13-34(30)46-35)41(48)45-28-10-14-38(33(43)22-28)52-37-15-16-44-36-25-40(39(50-2)24-32(36)37)51-20-6-19-47-17-4-3-5-18-47/h7-16,21-25H,3-6,17-20H2,1-2H3,(H,45,48).
What are the key properties of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 704.77 g/mol, XLogP of 9.04, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71697981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).