8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

C20H19FN4O3 — CID 19423649

IUPAC8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCC1(N)CN(c2cc3nc4c(cc3cc2F)c(=O)c(C(=O)O)cn4C2CC2)C1
InChIInChI=1S/C20H19FN4O3/c1-20(22)8-24(9-20)16-6-15-10(5-14(16)21)4-12-17(26)13(19(27)28)7-25(11-2-3-11)18(12)23-15/h4-7,11H,2-3,8-9,22H2,1H3,(H,27,28)
InChIKeyIRTBWOZNHMJVMF-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.26
Rot. Bonds3

About 8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 19423649) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID19423649
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCC1(N)CN(c2cc3nc4c(cc3cc2F)c(=O)c(C(=O)O)cn4C2CC2)C1
InChIInChI=1S/C20H19FN4O3/c1-20(22)8-24(9-20)16-6-15-10(5-14(16)21)4-12-17(26)13(19(27)28)7-25(11-2-3-11)18(12)23-15/h4-7,11H,2-3,8-9,22H2,1H3,(H,27,28)
InChIKeyIRTBWOZNHMJVMF-UHFFFAOYSA-N
XLogP2.26
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-8-(4-ethylpiperazin-1-yl)-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700576
8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700556
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
1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 54508638
1-cyclopropyl-7-[fluoro(methyl)amino]-4-oxo-8-piperazin-1-ylbenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 139789986
1-cyclopropyl-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10336845
7-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 15713457
1-cyclopropyl-6-fluoro-7-[(1S,5S,6S)-6-hydroxy-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67764507
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156
8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423819
7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700559

Frequently Asked Questions

What is the IUPAC name of 8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (CID 19423649) is 8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is CC1(N)CN(c2cc3nc4c(cc3cc2F)c(=O)c(C(=O)O)cn4C2CC2)C1.
What is the InChIKey of 8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is IRTBWOZNHMJVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-20(22)8-24(9-20)16-6-15-10(5-14(16)21)4-12-17(26)13(19(27)28)7-25(11-2-3-11)18(12)23-15/h4-7,11H,2-3,8-9,22H2,1H3,(H,27,28).
What are the key properties of 8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 382.40 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 19423649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).