1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

C23H20FN3O3 — CID 25263947

IUPAC1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESN#CC1(c2ccccc2F)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C23H20FN3O3/c24-19-6-2-1-5-18(19)23(15-25)8-11-26(12-9-23)14-16-13-17(22(29)30)21(28)27-10-4-3-7-20(16)27/h1-7,10,13H,8-9,11-12,14H2,(H,29,30)
InChIKeyFABQRJAZCOIHAJ-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.19
Rot. Bonds4

About 1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 25263947) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID25263947
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESN#CC1(c2ccccc2F)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C23H20FN3O3/c24-19-6-2-1-5-18(19)23(15-25)8-11-26(12-9-23)14-16-13-17(22(29)30)21(28)27-10-4-3-7-20(16)27/h1-7,10,13H,8-9,11-12,14H2,(H,29,30)
InChIKeyFABQRJAZCOIHAJ-UHFFFAOYSA-N
XLogP3.19
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid with MolForge

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Related Compounds

1-[(4-Cyano-4-phenylpiperidin-1-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263944
1-[[4-Cyano-4-(3-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25264753
4-Oxo-1-[[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]quinolizine-3-carboxylic acid
CID 44178084
1-(Biphenyl-4-ylmethyl)-4-oxo-4H-quinolizine-3-carboxylic acid
CID 45279721
1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53317613
1-[[4-Cyano-4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263945
1-[[4-Cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25263949
1-[[4-Cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25264070
1-[[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53320222
1-[[4-(4-Methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53321535
1-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 53324031
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxoquinolizine-3-carboxylic acid
CID 44232447

Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 25263947) is 1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is N#CC1(c2ccccc2F)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is FABQRJAZCOIHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c24-19-6-2-1-5-18(19)23(15-25)8-11-26(12-9-23)14-16-13-17(22(29)30)21(28)27-10-4-3-7-20(16)27/h1-7,10,13H,8-9,11-12,14H2,(H,29,30).
What are the key properties of 1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 405.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-4-(2-fluorophenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 25263947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).