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

C19H19FN4O3 — CID 14700559

IUPAC7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCC1CN(c2cc3nc4c(cc3cc2F)c(=O)c(C(=O)O)cn4C)CCN1
InChIInChI=1S/C19H19FN4O3/c1-10-8-24(4-3-21-10)16-7-15-11(6-14(16)20)5-12-17(25)13(19(26)27)9-23(2)18(12)22-15/h5-7,9-10,21H,3-4,8H2,1-2H3,(H,26,27)
InChIKeyWLEHCPYCXPALMW-UHFFFAOYSA-N
MW370.38 g/mol
LogP1.72
Rot. Bonds2

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

7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 14700559) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is 7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID14700559
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCC1CN(c2cc3nc4c(cc3cc2F)c(=O)c(C(=O)O)cn4C)CCN1
InChIInChI=1S/C19H19FN4O3/c1-10-8-24(4-3-21-10)16-7-15-11(6-14(16)20)5-12-17(25)13(19(26)27)9-23(2)18(12)22-15/h5-7,9-10,21H,3-4,8H2,1-2H3,(H,26,27)
InChIKeyWLEHCPYCXPALMW-UHFFFAOYSA-N
XLogP1.72
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.72
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

8-[3-(diethylamino)azetidin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423785
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-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423706
7,8-difluoro-1-methyl-3-(pyrrolidine-1-carbonyl)benzo[b][1,8]naphthyridin-4-one
CID 18994580
1-cyclopropyl-8-(4-ethylpiperazin-1-yl)-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700576
8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423649
6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1-quinolin-3-ylquinoline-3-carboxylic acid
CID 10646373
8-[(2S,3R)-3-amino-2-methylazetidin-1-yl]-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 67732729
6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 18985320
8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700556
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 7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (CID 14700559) is 7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is CC1CN(c2cc3nc4c(cc3cc2F)c(=O)c(C(=O)O)cn4C)CCN1.
What is the InChIKey of 7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is WLEHCPYCXPALMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-10-8-24(4-3-21-10)16-7-15-11(6-14(16)20)5-12-17(25)13(19(26)27)9-23(2)18(12)22-15/h5-7,9-10,21H,3-4,8H2,1-2H3,(H,26,27).
What are the key properties of 7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 370.38 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 14700559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).