6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one

C21H18FN5O8S — CID 135446978

IUPAC6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc3N2)c(O)c2cc(F)cc([N+](=O)[O-])c21
InChIInChI=1S/C21H18FN5O8S/c1-10(2)5-6-25-18-13(7-11(22)8-15(18)27(32)33)19(28)17(21(25)29)20-23-14-4-3-12(26(30)31)9-16(14)36(34,35)24-20/h3-4,7-10,28H,5-6H2,1-2H3,(H,23,24)
InChIKeyZLTXRHXVVUDDJX-UHFFFAOYSA-N
MW519.47 g/mol
LogP3.27
Rot. Bonds6

About 6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one

6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one (PubChem CID 135446978) has the molecular formula C21H18FN5O8S and a molecular weight of 519.47 g/mol. Its IUPAC name is 6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one.

Molecular Properties

Compound Name6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one
PubChem CID135446978
Molecular FormulaC21H18FN5O8S
Molecular Weight519.47 g/mol
Exact Mass519.09
IUPAC Name6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc3N2)c(O)c2cc(F)cc([N+](=O)[O-])c21
InChIInChI=1S/C21H18FN5O8S/c1-10(2)5-6-25-18-13(7-11(22)8-15(18)27(32)33)19(28)17(21(25)29)20-23-14-4-3-12(26(30)31)9-16(14)36(34,35)24-20/h3-4,7-10,28H,5-6H2,1-2H3,(H,23,24)
InChIKeyZLTXRHXVVUDDJX-UHFFFAOYSA-N
XLogP3.27
TPSA187.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one?
The IUPAC name of 6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one (CID 135446978) is 6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one.
What is the SMILES notation for 6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one?
The canonical SMILES for 6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one is CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc3N2)c(O)c2cc(F)cc([N+](=O)[O-])c21.
What is the InChIKey of 6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one?
The InChIKey is ZLTXRHXVVUDDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O8S/c1-10(2)5-6-25-18-13(7-11(22)8-15(18)27(32)33)19(28)17(21(25)29)20-23-14-4-3-12(26(30)31)9-16(14)36(34,35)24-20/h3-4,7-10,28H,5-6H2,1-2H3,(H,23,24).
What are the key properties of 6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one?
6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one has a molecular weight of 519.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one is sourced from PubChem (CID 135446978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).