1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C20H20FN7O4 — CID 46889094

IUPAC1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc(N3CCC(n4cc(/C=N/O)nn4)CC3)c(F)cc2c1=O
InChIInChI=1S/C20H20FN7O4/c21-16-7-14-17(29)15(20(30)31)10-27(12-1-2-12)18(14)23-19(16)26-5-3-13(4-6-26)28-9-11(8-22-32)24-25-28/h7-10,12-13,32H,1-6H2,(H,30,31)/b22-8+
InChIKeyCSHFQKPLSHXTPD-GZIVZEMBSA-N
MW441.42 g/mol
LogP1.81
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 46889094) has the molecular formula C20H20FN7O4 and a molecular weight of 441.42 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID46889094
Molecular FormulaC20H20FN7O4
Molecular Weight441.42 g/mol
Exact Mass441.16
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc(N3CCC(n4cc(/C=N/O)nn4)CC3)c(F)cc2c1=O
InChIInChI=1S/C20H20FN7O4/c21-16-7-14-17(29)15(20(30)31)10-27(12-1-2-12)18(14)23-19(16)26-5-3-13(4-6-26)28-9-11(8-22-32)24-25-28/h7-10,12-13,32H,1-6H2,(H,30,31)/b22-8+
InChIKeyCSHFQKPLSHXTPD-GZIVZEMBSA-N
XLogP1.81
TPSA138.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-6-fluoro-7-[4-[4-(1-hydroxyethyl)triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 46889092
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156
1-cyclopropyl-6-fluoro-4-oxo-7-(3-pyrimidin-2-ylpyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 19959049
1-cyclopropyl-6-fluoro-4-oxo-7-pyrrol-1-yl-1,8-naphthyridine-3-carboxylic acid
CID 70462520
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383090
1-cyclopropyl-6-fluoro-4-oxo-7-(3-pyridin-4-ylpyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 15231291
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethylimino)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 71080635
7-[(1R,5S,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22862065
7-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 15713457
7-[3-[(2-aminoacetyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555586
7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10148207
7-[(3S,4R)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383038

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 46889094) is 1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2nc(N3CCC(n4cc(/C=N/O)nn4)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is CSHFQKPLSHXTPD-GZIVZEMBSA-N. The full InChI is InChI=1S/C20H20FN7O4/c21-16-7-14-17(29)15(20(30)31)10-27(12-1-2-12)18(14)23-19(16)26-5-3-13(4-6-26)28-9-11(8-22-32)24-25-28/h7-10,12-13,32H,1-6H2,(H,30,31)/b22-8+.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 441.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 46889094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).