1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid

C24H27FN4O5 — CID 139789989

IUPAC1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CN(C2CC2)c2nc3cc(N4CCN(C)CC4)c(F)cc3cc2C1=O
InChIInChI=1S/C24H27FN4O5/c1-3-34-23(33)24(22(31)32)13-29(15-4-5-15)21-16(20(24)30)10-14-11-17(25)19(12-18(14)26-21)28-8-6-27(2)7-9-28/h10-12,15H,3-9,13H2,1-2H3,(H,31,32)
InChIKeyNWTAZMLBGGJIFV-UHFFFAOYSA-N
MW470.50 g/mol
LogP1.92
Rot. Bonds5

About 1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid

1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 139789989) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID139789989
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CN(C2CC2)c2nc3cc(N4CCN(C)CC4)c(F)cc3cc2C1=O
InChIInChI=1S/C24H27FN4O5/c1-3-34-23(33)24(22(31)32)13-29(15-4-5-15)21-16(20(24)30)10-14-11-17(25)19(12-18(14)26-21)28-8-6-27(2)7-9-28/h10-12,15H,3-9,13H2,1-2H3,(H,31,32)
InChIKeyNWTAZMLBGGJIFV-UHFFFAOYSA-N
XLogP1.92
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423805
1-cyclopropyl-8-(4-ethylpiperazin-1-yl)-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700576
ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate
CID 19101699
2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide
CID 15751503
ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate
CID 175230605
8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423649
2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247
ethyl [1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] carbonate
CID 70471245
6-fluoro-7-(4-methylpiperazin-1-yl)quinoxaline
CID 15312350
1-cyclopropyl-7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13337935
2-[2-(2,6-dioxopiperidin-3-yl)ethyl]-5-fluoro-6-(4-methylpiperazin-1-yl)isoindole-1,3-dione
CID 167513297
ethyl 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10431397

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid (CID 139789989) is 1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid is CCOC(=O)C1(C(=O)O)CN(C2CC2)c2nc3cc(N4CCN(C)CC4)c(F)cc3cc2C1=O.
What is the InChIKey of 1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is NWTAZMLBGGJIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-3-34-23(33)24(22(31)32)13-29(15-4-5-15)21-16(20(24)30)10-14-11-17(25)19(12-18(14)26-21)28-8-6-27(2)7-9-28/h10-12,15H,3-9,13H2,1-2H3,(H,31,32).
What are the key properties of 1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid?
1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 470.50 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 139789989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).