4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid

C25H28FN3O3 — CID 18523264

IUPAC4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c3ccc(F)c(N4CC5(C)CC4CC(C)(C)C5)c3ncc21
InChIInChI=1S/C25H28FN3O3/c1-5-28-11-16(23(31)32)22(30)19-15-6-7-17(26)21(20(15)27-10-18(19)28)29-13-25(4)9-14(29)8-24(2,3)12-25/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3,(H,31,32)
InChIKeyWEAUHQVCNDCZCR-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.81
Rot. Bonds3

About 4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid

4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid (PubChem CID 18523264) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid
PubChem CID18523264
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c3ccc(F)c(N4CC5(C)CC4CC(C)(C)C5)c3ncc21
InChIInChI=1S/C25H28FN3O3/c1-5-28-11-16(23(31)32)22(30)19-15-6-7-17(26)21(20(15)27-10-18(19)28)29-13-25(4)9-14(29)8-24(2,3)12-25/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3,(H,31,32)
InChIKeyWEAUHQVCNDCZCR-UHFFFAOYSA-N
XLogP4.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-8-fluoro-1-oxo-7-pyrrolidin-1-ylbenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523403
8-(3,3-dimethylpiperidin-1-yl)-4-ethyl-9-fluoro-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523358
4-ethyl-9-fluoro-1-oxo-8-pyrrolidin-1-ylbenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523431
ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate
CID 4095404
8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523330
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-3-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]quinolin-4-one
CID 98217044
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14328924
7-(3-amino-3-methylazetidin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10336126
1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19763557
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 51717165

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid?
The IUPAC name of 4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid (CID 18523264) is 4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2c3ccc(F)c(N4CC5(C)CC4CC(C)(C)C5)c3ncc21.
What is the InChIKey of 4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid?
The InChIKey is WEAUHQVCNDCZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-5-28-11-16(23(31)32)22(30)19-15-6-7-17(26)21(20(15)27-10-18(19)28)29-13-25(4)9-14(29)8-24(2,3)12-25/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3,(H,31,32).
What are the key properties of 4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid?
4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid has a molecular weight of 437.52 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid is sourced from PubChem (CID 18523264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).