1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid

C22H24FN5O3 — CID 19423706

IUPAC1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CC(N5CCNCC5)C4)cc3nc21
InChIInChI=1S/C22H24FN5O3/c1-2-26-12-16(22(30)31)20(29)15-7-13-8-17(23)19(9-18(13)25-21(15)26)28-10-14(11-28)27-5-3-24-4-6-27/h7-9,12,14,24H,2-6,10-11H2,1H3,(H,30,31)
InChIKeyQCWXIHCQOFHXTB-UHFFFAOYSA-N
MW425.46 g/mol
LogP1.50
Rot. Bonds4

About 1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid

1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 19423706) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID19423706
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CC(N5CCNCC5)C4)cc3nc21
InChIInChI=1S/C22H24FN5O3/c1-2-26-12-16(22(30)31)20(29)15-7-13-8-17(23)19(9-18(13)25-21(15)26)28-10-14(11-28)27-5-3-24-4-6-27/h7-9,12,14,24H,2-6,10-11H2,1H3,(H,30,31)
InChIKeyQCWXIHCQOFHXTB-UHFFFAOYSA-N
XLogP1.50
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423785
1-cyclopropyl-8-(4-ethylpiperazin-1-yl)-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700576
7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700559
1-ethyl-7,8-difluoro-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one
CID 18994604
6-chloro-1-ethyl-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 3057924
8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423649
1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 54113196
1-cyclopropyl-7-[fluoro(methyl)amino]-4-oxo-8-piperazin-1-ylbenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 139789986
1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 54508638
8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423814
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 67896152

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid (CID 19423706) is 1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CC(N5CCNCC5)C4)cc3nc21.
What is the InChIKey of 1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is QCWXIHCQOFHXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-2-26-12-16(22(30)31)20(29)15-7-13-8-17(23)19(9-18(13)25-21(15)26)28-10-14(11-28)27-5-3-24-4-6-27/h7-9,12,14,24H,2-6,10-11H2,1H3,(H,30,31).
What are the key properties of 1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid?
1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 425.46 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 19423706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).