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

C38H32F3N5O6 — CID 71498048

IUPAC7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5F)c5cc(F)ccc5c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C38H32F3N5O6/c1-49-34-21-26-29(22-35(34)51-16-4-13-45-14-17-50-18-15-45)42-12-11-32(26)52-33-10-8-24(20-28(33)41)43-38(48)36-37(47)25-9-7-23(39)19-31(25)46(44-36)30-6-3-2-5-27(30)40/h2-3,5-12,19-22H,4,13-18H2,1H3,(H,43,48)
InChIKeyUHBCZOGBGQTBNS-UHFFFAOYSA-N
MW711.70 g/mol
LogP6.51
Rot. Bonds11

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

7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide (PubChem CID 71498048) has the molecular formula C38H32F3N5O6 and a molecular weight of 711.70 g/mol. Its IUPAC name is 7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide
PubChem CID71498048
Molecular FormulaC38H32F3N5O6
Molecular Weight711.70 g/mol
Exact Mass711.23
IUPAC Name7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5F)c5cc(F)ccc5c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C38H32F3N5O6/c1-49-34-21-26-29(22-35(34)51-16-4-13-45-14-17-50-18-15-45)42-12-11-32(26)52-33-10-8-24(20-28(33)41)43-38(48)36-37(47)25-9-7-23(39)19-31(25)46(44-36)30-6-3-2-5-27(30)40/h2-3,5-12,19-22H,4,13-18H2,1H3,(H,43,48)
InChIKeyUHBCZOGBGQTBNS-UHFFFAOYSA-N
XLogP6.51
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.70
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide?
The IUPAC name of 7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide (CID 71498048) is 7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide.
What is the SMILES notation for 7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide?
The canonical SMILES for 7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5F)c5cc(F)ccc5c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide?
The InChIKey is UHBCZOGBGQTBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3N5O6/c1-49-34-21-26-29(22-35(34)51-16-4-13-45-14-17-50-18-15-45)42-12-11-32(26)52-33-10-8-24(20-28(33)41)43-38(48)36-37(47)25-9-7-23(39)19-31(25)46(44-36)30-6-3-2-5-27(30)40/h2-3,5-12,19-22H,4,13-18H2,1H3,(H,43,48).
What are the key properties of 7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide?
7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide has a molecular weight of 711.70 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 71498048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).