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

C21H20FN3O3 — CID 53326751

IUPAC1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCC(c3ccc(F)nc3)CC2)c2ccccn2c1=O
InChIInChI=1S/C21H20FN3O3/c22-19-5-4-15(12-23-19)14-6-9-24(10-7-14)13-16-11-17(21(27)28)20(26)25-8-2-1-3-18(16)25/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,27,28)
InChIKeyPJTWHUNNIDIHOV-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.91
Rot. Bonds4

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

1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 53326751) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID53326751
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCC(c3ccc(F)nc3)CC2)c2ccccn2c1=O
InChIInChI=1S/C21H20FN3O3/c22-19-5-4-15(12-23-19)14-6-9-24(10-7-14)13-16-11-17(21(27)28)20(26)25-8-2-1-3-18(16)25/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,27,28)
InChIKeyPJTWHUNNIDIHOV-UHFFFAOYSA-N
XLogP2.91
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 53326751) is 1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCC(c3ccc(F)nc3)CC2)c2ccccn2c1=O.
What is the InChIKey of 1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is PJTWHUNNIDIHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c22-19-5-4-15(12-23-19)14-6-9-24(10-7-14)13-16-11-17(21(27)28)20(26)25-8-2-1-3-18(16)25/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,27,28).
What are the key properties of 1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(6-fluoro-3-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 53326751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).