8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

C21H23FN4O3 — CID 19423785

IUPAC8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCCN(CC)C1CN(c2cc3nc4c(cc3cc2F)c(=O)c(C(=O)O)cn4C)C1
InChIInChI=1S/C21H23FN4O3/c1-4-25(5-2)13-9-26(10-13)18-8-17-12(7-16(18)22)6-14-19(27)15(21(28)29)11-24(3)20(14)23-17/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,28,29)
InChIKeyBIOSFNQJNVEGNH-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.45
Rot. Bonds5

About 8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 19423785) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID19423785
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCCN(CC)C1CN(c2cc3nc4c(cc3cc2F)c(=O)c(C(=O)O)cn4C)C1
InChIInChI=1S/C21H23FN4O3/c1-4-25(5-2)13-9-26(10-13)18-8-17-12(7-16(18)22)6-14-19(27)15(21(28)29)11-24(3)20(14)23-17/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,28,29)
InChIKeyBIOSFNQJNVEGNH-UHFFFAOYSA-N
XLogP2.45
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700559
1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423706
1-cyclopropyl-8-(4-ethylpiperazin-1-yl)-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700576
7,8-difluoro-1-methyl-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one
CID 18994580
8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423649
8-[(2S,3R)-3-amino-2-methylazetidin-1-yl]-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 67732729
1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 54113196
8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700556
8-chloro-1-cyclopropyl-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169094322
1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 54508638
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019
1-cyclopropyl-7-[fluoro(methyl)amino]-4-oxo-8-piperazin-1-ylbenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 139789986

Frequently Asked Questions

What is the IUPAC name of 8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (CID 19423785) is 8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is CCN(CC)C1CN(c2cc3nc4c(cc3cc2F)c(=O)c(C(=O)O)cn4C)C1.
What is the InChIKey of 8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is BIOSFNQJNVEGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-4-25(5-2)13-9-26(10-13)18-8-17-12(7-16(18)22)6-14-19(27)15(21(28)29)11-24(3)20(14)23-17/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,28,29).
What are the key properties of 8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 19423785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).