8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one

C22H24FNO3S — CID 67624210

IUPAC8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one
SMILESC[C@H]1C[C@@](O)(c2cc(F)cc(Sc3cccc4c3N(C)C(=O)CC4)c2)CCO1
InChIInChI=1S/C22H24FNO3S/c1-14-13-22(26,8-9-27-14)16-10-17(23)12-18(11-16)28-19-5-3-4-15-6-7-20(25)24(2)21(15)19/h3-5,10-12,14,26H,6-9,13H2,1-2H3/t14-,22+/m0/s1
InChIKeyPVWFDYZZMDNCBC-RCDICMHDSA-N
MW401.50 g/mol
LogP4.27
Rot. Bonds3

About 8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one

8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 67624210) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is 8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID67624210
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Name8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one
SMILESC[C@H]1C[C@@](O)(c2cc(F)cc(Sc3cccc4c3N(C)C(=O)CC4)c2)CCO1
InChIInChI=1S/C22H24FNO3S/c1-14-13-22(26,8-9-27-14)16-10-17(23)12-18(11-16)28-19-5-3-4-15-6-7-20(25)24(2)21(15)19/h3-5,10-12,14,26H,6-9,13H2,1-2H3/t14-,22+/m0/s1
InChIKeyPVWFDYZZMDNCBC-RCDICMHDSA-N
XLogP4.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one (CID 67624210) is 8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one is C[C@H]1C[C@@](O)(c2cc(F)cc(Sc3cccc4c3N(C)C(=O)CC4)c2)CCO1.
What is the InChIKey of 8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is PVWFDYZZMDNCBC-RCDICMHDSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-14-13-22(26,8-9-27-14)16-10-17(23)12-18(11-16)28-19-5-3-4-15-6-7-20(25)24(2)21(15)19/h3-5,10-12,14,26H,6-9,13H2,1-2H3/t14-,22+/m0/s1.
What are the key properties of 8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one?
8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 401.50 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 67624210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).