2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid

C21H20FN5O2 — CID 122511351

IUPAC2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
SMILESCC1CN(c2nc3c(cc2F)cc(C(=O)O)c2nc4ccccc4n23)CC(C)N1
InChIInChI=1S/C21H20FN5O2/c1-11-9-26(10-12(2)23-11)20-15(22)8-13-7-14(21(28)29)19-24-16-5-3-4-6-17(16)27(19)18(13)25-20/h3-8,11-12,23H,9-10H2,1-2H3,(H,28,29)
InChIKeyLDJGEOCDECVMRR-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.06
Rot. Bonds2

About 2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid

2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (PubChem CID 122511351) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
PubChem CID122511351
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
SMILESCC1CN(c2nc3c(cc2F)cc(C(=O)O)c2nc4ccccc4n23)CC(C)N1
InChIInChI=1S/C21H20FN5O2/c1-11-9-26(10-12(2)23-11)20-15(22)8-13-7-14(21(28)29)19-24-16-5-3-4-6-17(16)27(19)18(13)25-20/h3-8,11-12,23H,9-10H2,1-2H3,(H,28,29)
InChIKeyLDJGEOCDECVMRR-UHFFFAOYSA-N
XLogP3.06
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The IUPAC name of 2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (CID 122511351) is 2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid.
What is the SMILES notation for 2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The canonical SMILES for 2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid is CC1CN(c2nc3c(cc2F)cc(C(=O)O)c2nc4ccccc4n23)CC(C)N1.
What is the InChIKey of 2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The InChIKey is LDJGEOCDECVMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-11-9-26(10-12(2)23-11)20-15(22)8-13-7-14(21(28)29)19-24-16-5-3-4-6-17(16)27(19)18(13)25-20/h3-8,11-12,23H,9-10H2,1-2H3,(H,28,29).
What are the key properties of 2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid is sourced from PubChem (CID 122511351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).