1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

C23H21FN4O3 — CID 141463119

IUPAC1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCCCC2c2nc3ccc(F)cc3[nH]2)c2ccccn2c1=O
InChIInChI=1S/C23H21FN4O3/c24-15-7-8-17-18(12-15)26-21(25-17)20-6-1-3-9-27(20)13-14-11-16(23(30)31)22(29)28-10-4-2-5-19(14)28/h2,4-5,7-8,10-12,20H,1,3,6,9,13H2,(H,25,26)(H,30,31)
InChIKeyABFIORDHEGJFSU-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.74
Rot. Bonds4

About 1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 141463119) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID141463119
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCCCC2c2nc3ccc(F)cc3[nH]2)c2ccccn2c1=O
InChIInChI=1S/C23H21FN4O3/c24-15-7-8-17-18(12-15)26-21(25-17)20-6-1-3-9-27(20)13-14-11-16(23(30)31)22(29)28-10-4-2-5-19(14)28/h2,4-5,7-8,10-12,20H,1,3,6,9,13H2,(H,25,26)(H,30,31)
InChIKeyABFIORDHEGJFSU-UHFFFAOYSA-N
XLogP3.74
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 141463119) is 1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCCCC2c2nc3ccc(F)cc3[nH]2)c2ccccn2c1=O.
What is the InChIKey of 1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is ABFIORDHEGJFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c24-15-7-8-17-18(12-15)26-21(25-17)20-6-1-3-9-27(20)13-14-11-16(23(30)31)22(29)28-10-4-2-5-19(14)28/h2,4-5,7-8,10-12,20H,1,3,6,9,13H2,(H,25,26)(H,30,31).
What are the key properties of 1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 420.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 141463119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).