1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

C21H19F2N3O3 — CID 59626754

IUPAC1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCN(c3cc(F)cc(F)c3)CC2)c2ccccn2c1=O
InChIInChI=1S/C21H19F2N3O3/c22-15-10-16(23)12-17(11-15)25-7-5-24(6-8-25)13-14-9-18(21(28)29)20(27)26-4-2-1-3-19(14)26/h1-4,9-12H,5-8,13H2,(H,28,29)
InChIKeyYBYDLSYYUPKKRK-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.60
Rot. Bonds4

About 1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 59626754) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID59626754
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCN(c3cc(F)cc(F)c3)CC2)c2ccccn2c1=O
InChIInChI=1S/C21H19F2N3O3/c22-15-10-16(23)12-17(11-15)25-7-5-24(6-8-25)13-14-9-18(21(28)29)20(27)26-4-2-1-3-19(14)26/h1-4,9-12H,5-8,13H2,(H,28,29)
InChIKeyYBYDLSYYUPKKRK-UHFFFAOYSA-N
XLogP2.60
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 59626754) is 1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(CN2CCN(c3cc(F)cc(F)c3)CC2)c2ccccn2c1=O.
What is the InChIKey of 1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is YBYDLSYYUPKKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c22-15-10-16(23)12-17(11-15)25-7-5-24(6-8-25)13-14-9-18(21(28)29)20(27)26-4-2-1-3-19(14)26/h1-4,9-12H,5-8,13H2,(H,28,29).
What are the key properties of 1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 59626754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).