[3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane

C18H17FN2O3S — CID 166562011

IUPAC[3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@](C)(=O)c1cc(F)cc(COc2ccnc3cc(OC)ccc23)c1
InChIInChI=1S/C18H17FN2O3S/c1-23-14-3-4-16-17(10-14)21-6-5-18(16)24-11-12-7-13(19)9-15(8-12)25(2,20)22/h3-10,20H,11H2,1-2H3/t25-/m1/s1
InChIKeyIJLVYCLSHIKIDK-RUZDIDTESA-N
MW360.41 g/mol
LogP4.00
Rot. Bonds5

About [3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane

[3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 166562011) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is [3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID166562011
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name[3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@](C)(=O)c1cc(F)cc(COc2ccnc3cc(OC)ccc23)c1
InChIInChI=1S/C18H17FN2O3S/c1-23-14-3-4-16-17(10-14)21-6-5-18(16)24-11-12-7-13(19)9-15(8-12)25(2,20)22/h3-10,20H,11H2,1-2H3/t25-/m1/s1
InChIKeyIJLVYCLSHIKIDK-RUZDIDTESA-N
XLogP4.00
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane (CID 166562011) is [3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=[S@](C)(=O)c1cc(F)cc(COc2ccnc3cc(OC)ccc23)c1.
What is the InChIKey of [3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is IJLVYCLSHIKIDK-RUZDIDTESA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-23-14-3-4-16-17(10-14)21-6-5-18(16)24-11-12-7-13(19)9-15(8-12)25(2,20)22/h3-10,20H,11H2,1-2H3/t25-/m1/s1.
What are the key properties of [3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
[3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 360.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 166562011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).