N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide

C22H17ClFN3O2 — CID 166682876

IUPACN-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC2=C(Oc3ccnc4ccc(F)cc34)CC2C1
InChIInChI=1S/C22H17ClFN3O2/c23-14-1-4-16(5-2-14)26-22(28)27-11-13-9-21(18(13)12-27)29-20-7-8-25-19-6-3-15(24)10-17(19)20/h1-8,10,13H,9,11-12H2,(H,26,28)
InChIKeyYHTWQMVOFLXXIL-UHFFFAOYSA-N
MW409.85 g/mol
LogP5.23
Rot. Bonds3

About N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide

N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide (PubChem CID 166682876) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide
PubChem CID166682876
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC NameN-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC2=C(Oc3ccnc4ccc(F)cc34)CC2C1
InChIInChI=1S/C22H17ClFN3O2/c23-14-1-4-16(5-2-14)26-22(28)27-11-13-9-21(18(13)12-27)29-20-7-8-25-19-6-3-15(24)10-17(19)20/h1-8,10,13H,9,11-12H2,(H,26,28)
InChIKeyYHTWQMVOFLXXIL-UHFFFAOYSA-N
XLogP5.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.85
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 155419805
N-(4-chlorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 142613284
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-3-hydroxypiperidin-1-yl]-2-oxoacetamide
CID 138687620
N-(4-chlorophenyl)-2-[1-fluoro-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121328328
N-(4-chlorophenyl)-3-(5-fluoropyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122258569
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
CID 155016347
4-(6-fluoroquinolin-4-yl)oxy-N-[4-[(E)-3-methoxyprop-1-enyl]phenyl]piperidine-1-carboxamide
CID 163576137
N-(4-chlorophenyl)-2-(6-fluoroquinolin-4-yl)-2-azaspiro[3.5]nonane-7-carboxamide
CID 155419801
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)-2-methylpropanamide
CID 155087681
N-(4-fluorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 155221367
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentanamide
CID 137390907
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-3,3-dimethylpiperidin-1-yl]-2-oxoacetamide
CID 139295372

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide (CID 166682876) is N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CC2=C(Oc3ccnc4ccc(F)cc34)CC2C1.
What is the InChIKey of N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide?
The InChIKey is YHTWQMVOFLXXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c23-14-1-4-16(5-2-14)26-22(28)27-11-13-9-21(18(13)12-27)29-20-7-8-25-19-6-3-15(24)10-17(19)20/h1-8,10,13H,9,11-12H2,(H,26,28).
What are the key properties of N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide?
N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide has a molecular weight of 409.85 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-7-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.2.0]hept-1(7)-ene-3-carboxamide is sourced from PubChem (CID 166682876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).