methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate

C22H21FN2O5S — CID 59846191

IUPACmethyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CN2CCS(=O)(=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C22H21FN2O5S/c1-30-22(27)20-18(14-24-9-11-31(28,29)12-10-24)21(26)17-8-7-15(23)13-19(17)25(20)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyQDOLCVXUASJBPF-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.15
Rot. Bonds4

About methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate

methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 59846191) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID59846191
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Namemethyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CN2CCS(=O)(=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C22H21FN2O5S/c1-30-22(27)20-18(14-24-9-11-31(28,29)12-10-24)21(26)17-8-7-15(23)13-19(17)25(20)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyQDOLCVXUASJBPF-UHFFFAOYSA-N
XLogP2.15
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate (CID 59846191) is methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CN2CCS(=O)(=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1.
What is the InChIKey of methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is QDOLCVXUASJBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-30-22(27)20-18(14-24-9-11-31(28,29)12-10-24)21(26)17-8-7-15(23)13-19(17)25(20)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-fluoro-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 59846191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).