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

C23H25FN4O5 — CID 19423805

IUPAC8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CN(C2CC2)c2nc3cc(N4CC(N)C4C)c(F)cc3cc2C1=O
InChIInChI=1S/C23H25FN4O5/c1-3-33-22(32)23(21(30)31)10-28(13-4-5-13)20-14(19(23)29)6-12-7-15(24)18(8-17(12)26-20)27-9-16(25)11(27)2/h6-8,11,13,16H,3-5,9-10,25H2,1-2H3,(H,30,31)
InChIKeyZYRQMNYFMLTCTA-UHFFFAOYSA-N
MW456.47 g/mol
LogP1.71
Rot. Bonds5

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

8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 19423805) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is 8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID19423805
Molecular FormulaC23H25FN4O5
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CN(C2CC2)c2nc3cc(N4CC(N)C4C)c(F)cc3cc2C1=O
InChIInChI=1S/C23H25FN4O5/c1-3-33-22(32)23(21(30)31)10-28(13-4-5-13)20-14(19(23)29)6-12-7-15(24)18(8-17(12)26-20)27-9-16(25)11(27)2/h6-8,11,13,16H,3-5,9-10,25H2,1-2H3,(H,30,31)
InChIKeyZYRQMNYFMLTCTA-UHFFFAOYSA-N
XLogP1.71
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 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) is 8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid is CCOC(=O)C1(C(=O)O)CN(C2CC2)c2nc3cc(N4CC(N)C4C)c(F)cc3cc2C1=O.
What is the InChIKey of 8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is ZYRQMNYFMLTCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5/c1-3-33-22(32)23(21(30)31)10-28(13-4-5-13)20-14(19(23)29)6-12-7-15(24)18(8-17(12)26-20)27-9-16(25)11(27)2/h6-8,11,13,16H,3-5,9-10,25H2,1-2H3,(H,30,31).
What are the key properties of 8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid?
8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 456.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 19423805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).