(3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate

C20H17F2N3O5S — CID 57402496

IUPAC(3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate
SMILESO=C(OCc1cc(F)cc(F)c1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIInChI=1S/C20H17F2N3O5S/c21-13-8-12(9-14(22)10-13)11-30-20(27)17-18(26)16-15(4-3-5-23-16)19(24-17)25-6-1-2-7-31(25,28)29/h3-5,8-10,26H,1-2,6-7,11H2
InChIKeyGIMNCTGYDFLCOU-UHFFFAOYSA-N
MW449.44 g/mol
LogP2.90
Rot. Bonds4

About (3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate

(3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate (PubChem CID 57402496) has the molecular formula C20H17F2N3O5S and a molecular weight of 449.44 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Name(3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate
PubChem CID57402496
Molecular FormulaC20H17F2N3O5S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name(3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate
SMILESO=C(OCc1cc(F)cc(F)c1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIInChI=1S/C20H17F2N3O5S/c21-13-8-12(9-14(22)10-13)11-30-20(27)17-18(26)16-15(4-3-5-23-16)19(24-17)25-6-1-2-7-31(25,28)29/h3-5,8-10,26H,1-2,6-7,11H2
InChIKeyGIMNCTGYDFLCOU-UHFFFAOYSA-N
XLogP2.90
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate?
The IUPAC name of (3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate (CID 57402496) is (3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for (3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for (3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate is O=C(OCc1cc(F)cc(F)c1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O.
What is the InChIKey of (3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate?
The InChIKey is GIMNCTGYDFLCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O5S/c21-13-8-12(9-14(22)10-13)11-30-20(27)17-18(26)16-15(4-3-5-23-16)19(24-17)25-6-1-2-7-31(25,28)29/h3-5,8-10,26H,1-2,6-7,11H2.
What are the key properties of (3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate?
(3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate has a molecular weight of 449.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)methyl 5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 57402496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).