3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid

C21H20FN5O2 — CID 122511304

IUPAC3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
SMILESCN1CCCN(c2nc3c(cc2F)cc(C(=O)O)c2nc4ccccc4n23)CC1
InChIInChI=1S/C21H20FN5O2/c1-25-7-4-8-26(10-9-25)20-15(22)12-13-11-14(21(28)29)19-23-16-5-2-3-6-17(16)27(19)18(13)24-20/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,28,29)
InChIKeyHYVINVQDTZLURF-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.01
Rot. Bonds2

About 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid

3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (PubChem CID 122511304) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
PubChem CID122511304
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
SMILESCN1CCCN(c2nc3c(cc2F)cc(C(=O)O)c2nc4ccccc4n23)CC1
InChIInChI=1S/C21H20FN5O2/c1-25-7-4-8-26(10-9-25)20-15(22)12-13-11-14(21(28)29)19-23-16-5-2-3-6-17(16)27(19)18(13)24-20/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,28,29)
InChIKeyHYVINVQDTZLURF-UHFFFAOYSA-N
XLogP3.01
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The IUPAC name of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (CID 122511304) is 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid.
What is the SMILES notation for 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The canonical SMILES for 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid is CN1CCCN(c2nc3c(cc2F)cc(C(=O)O)c2nc4ccccc4n23)CC1.
What is the InChIKey of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The InChIKey is HYVINVQDTZLURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-25-7-4-8-26(10-9-25)20-15(22)12-13-11-14(21(28)29)19-23-16-5-2-3-6-17(16)27(19)18(13)24-20/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,28,29).
What are the key properties of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid is sourced from PubChem (CID 122511304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).