3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione

C21H20FN3O4S — CID 11604373

IUPAC3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione
SMILESCC(C)CCN1C(=O)C(C2=CS(=O)(=O)c3ccccc3N2)C(=O)c2cc(F)cnc21
InChIInChI=1S/C21H20FN3O4S/c1-12(2)7-8-25-20-14(9-13(22)10-23-20)19(26)18(21(25)27)16-11-30(28,29)17-6-4-3-5-15(17)24-16/h3-6,9-12,18,24H,7-8H2,1-2H3
InChIKeyYTTPOZZZVUHZSU-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.15
Rot. Bonds4

About 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione

3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione (PubChem CID 11604373) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione
PubChem CID11604373
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione
SMILESCC(C)CCN1C(=O)C(C2=CS(=O)(=O)c3ccccc3N2)C(=O)c2cc(F)cnc21
InChIInChI=1S/C21H20FN3O4S/c1-12(2)7-8-25-20-14(9-13(22)10-23-20)19(26)18(21(25)27)16-11-30(28,29)17-6-4-3-5-15(17)24-16/h3-6,9-12,18,24H,7-8H2,1-2H3
InChIKeyYTTPOZZZVUHZSU-UHFFFAOYSA-N
XLogP3.15
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
CID 90153688
6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
CID 118072307
n-Isopropyl-1-[3-(4-methylsulfonylphenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 10115569
N-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)pyridine-3-carboxamide
CID 75201717
6-[(5-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 155517004
6-[(5-Fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 155546008
N-cyclopropyl-1-(3-(6-(methylsulfonyl)pyridin-3-yl)phenyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 10183035
2-({1,3-Dimethyl-2,4-dioxo-6-propyl-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-5-YL}sulfanyl)-N-(2-fluorophenyl)acetamide
CID 7424397
2-{[1,3-Dimethyl-2,4-dioxo-6-(propan-2-YL)-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-5-YL]sulfanyl}-N-(3-fluorophenyl)acetamide
CID 16029971
N-(4-acetylphenyl)-2-((6-isopropyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)thio)acetamide
CID 16029993
N-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 75201718
4-(2-ethylsulfonylanilino)-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 155523996

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione (CID 11604373) is 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione is CC(C)CCN1C(=O)C(C2=CS(=O)(=O)c3ccccc3N2)C(=O)c2cc(F)cnc21.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione?
The InChIKey is YTTPOZZZVUHZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-12(2)7-8-25-20-14(9-13(22)10-23-20)19(26)18(21(25)27)16-11-30(28,29)17-6-4-3-5-15(17)24-16/h3-6,9-12,18,24H,7-8H2,1-2H3.
What are the key properties of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione?
3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione has a molecular weight of 429.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione is sourced from PubChem (CID 11604373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).