methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate

C21H20FN3O5S — CID 59696277

IUPACmethyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(N2CCCCS2(=O)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C21H20FN3O5S/c1-30-21(27)18-19(26)17-16(20(24-18)25-8-2-3-9-31(25,28)29)11-14(12-23-17)10-13-4-6-15(22)7-5-13/h4-7,11-12,26H,2-3,8-10H2,1H3
InChIKeyLOGOCSDCCJJRCD-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.78
Rot. Bonds4

About methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate

methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate (PubChem CID 59696277) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
PubChem CID59696277
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Namemethyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(N2CCCCS2(=O)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C21H20FN3O5S/c1-30-21(27)18-19(26)17-16(20(24-18)25-8-2-3-9-31(25,28)29)11-14(12-23-17)10-13-4-6-15(22)7-5-13/h4-7,11-12,26H,2-3,8-10H2,1H3
InChIKeyLOGOCSDCCJJRCD-UHFFFAOYSA-N
XLogP2.78
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate with MolForge

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Related Compounds

methyl 5-acetamido-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
CID 10384451
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(hydroxymethyl)phenyl]-1,6-naphthyridine-7-carboxylate
CID 59696516
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethylcarbamoylamino)-1,6-naphthyridine-7-carboxylate
CID 89278671
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(morpholine-4-carbonyl)-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-5-(morpholine-4-carbonyl)-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
CID 158130691
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate
CID 68820424
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
(1-methylsulfonylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxyprop-1-ynyl)-1,6-naphthyridine-7-carboxylate
CID 59696514
methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate
CID 87717733
dimethyl 3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-5,7-dicarboxylate
CID 59696253
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
CID 68820294
[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
CID 59983162

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate?
The IUPAC name of methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate (CID 59696277) is methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate is COC(=O)c1nc(N2CCCCS2(=O)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate?
The InChIKey is LOGOCSDCCJJRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-30-21(27)18-19(26)17-16(20(24-18)25-8-2-3-9-31(25,28)29)11-14(12-23-17)10-13-4-6-15(22)7-5-13/h4-7,11-12,26H,2-3,8-10H2,1H3.
What are the key properties of methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate?
methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,1-dioxothiazinan-2-yl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 59696277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).