5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid

C19H20FN5O4 — CID 24752942

IUPAC5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
SMILESCOc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C)c12
InChIInChI=1S/C19H20FN5O4/c1-25-9-10(19(27)28)17(26)12-14(21)13(20)15(18(29-2)16(12)25)24-8-7-23-11-5-3-4-6-22-11/h3-6,9,24H,7-8,21H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyVTODFYCOFJKJKP-UHFFFAOYSA-N
MW401.40 g/mol
LogP1.89
Rot. Bonds7

About 5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid

5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (PubChem CID 24752942) has the molecular formula C19H20FN5O4 and a molecular weight of 401.40 g/mol. Its IUPAC name is 5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
PubChem CID24752942
Molecular FormulaC19H20FN5O4
Molecular Weight401.40 g/mol
Exact Mass401.15
IUPAC Name5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
SMILESCOc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C)c12
InChIInChI=1S/C19H20FN5O4/c1-25-9-10(19(27)28)17(26)12-14(21)13(20)15(18(29-2)16(12)25)24-8-7-23-11-5-3-4-6-22-11/h3-6,9,24H,7-8,21H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyVTODFYCOFJKJKP-UHFFFAOYSA-N
XLogP1.89
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (CID 24752942) is 5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid is COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C)c12.
What is the InChIKey of 5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The InChIKey is VTODFYCOFJKJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O4/c1-25-9-10(19(27)28)17(26)12-14(21)13(20)15(18(29-2)16(12)25)24-8-7-23-11-5-3-4-6-22-11/h3-6,9,24H,7-8,21H2,1-2H3,(H,22,23)(H,27,28).
What are the key properties of 5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid has a molecular weight of 401.40 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-fluoro-8-methoxy-1-methyl-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 24752942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).