6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one

C22H22FNO3S — CID 19088461

IUPAC6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one
SMILESCOC1(c2cc(F)cc(Sc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIInChI=1S/C22H22FNO3S/c1-24-20-5-4-18(11-15(20)3-6-21(24)25)28-19-13-16(12-17(23)14-19)22(26-2)7-9-27-10-8-22/h3-6,11-14H,7-10H2,1-2H3
InChIKeyBVMYEWKADOKRJT-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.48
Rot. Bonds4

About 6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one

6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one (PubChem CID 19088461) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one
PubChem CID19088461
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC Name6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one
SMILESCOC1(c2cc(F)cc(Sc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIInChI=1S/C22H22FNO3S/c1-24-20-5-4-18(11-15(20)3-6-21(24)25)28-19-13-16(12-17(23)14-19)22(26-2)7-9-27-10-8-22/h3-6,11-14H,7-10H2,1-2H3
InChIKeyBVMYEWKADOKRJT-UHFFFAOYSA-N
XLogP4.48
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one?
The IUPAC name of 6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one (CID 19088461) is 6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one.
What is the SMILES notation for 6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one?
The canonical SMILES for 6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one is COC1(c2cc(F)cc(Sc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1.
What is the InChIKey of 6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one?
The InChIKey is BVMYEWKADOKRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-24-20-5-4-18(11-15(20)3-6-21(24)25)28-19-13-16(12-17(23)14-19)22(26-2)7-9-27-10-8-22/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of 6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one?
6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one has a molecular weight of 399.49 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one is sourced from PubChem (CID 19088461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).