7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid

C22H20FN3O6 — CID 25199103

IUPAC7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCC1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC(C)O1
InChIInChI=1S/C22H20FN3O6/c1-12-9-24(10-13(2)32-12)19-8-18-16(7-20(19)26(30)31)21(27)17(22(28)29)11-25(18)15-5-3-14(23)4-6-15/h3-8,11-13H,9-10H2,1-2H3,(H,28,29)
InChIKeyITRKMACHYHKVNB-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.35
Rot. Bonds4

About 7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid

7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 25199103) has the molecular formula C22H20FN3O6 and a molecular weight of 441.42 g/mol. Its IUPAC name is 7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID25199103
Molecular FormulaC22H20FN3O6
Molecular Weight441.42 g/mol
Exact Mass441.13
IUPAC Name7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCC1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC(C)O1
InChIInChI=1S/C22H20FN3O6/c1-12-9-24(10-13(2)32-12)19-8-18-16(7-20(19)26(30)31)21(27)17(22(28)29)11-25(18)15-5-3-14(23)4-6-15/h3-8,11-13H,9-10H2,1-2H3,(H,28,29)
InChIKeyITRKMACHYHKVNB-UHFFFAOYSA-N
XLogP3.35
TPSA114.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid (CID 25199103) is 7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid is CC1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC(C)O1.
What is the InChIKey of 7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ITRKMACHYHKVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O6/c1-12-9-24(10-13(2)32-12)19-8-18-16(7-20(19)26(30)31)21(27)17(22(28)29)11-25(18)15-5-3-14(23)4-6-15/h3-8,11-13H,9-10H2,1-2H3,(H,28,29).
What are the key properties of 7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 441.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethylmorpholin-4-yl)-1-(4-fluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 25199103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).