10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C25H24FNO4 — CID 139336334

IUPAC10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCCc1cc2c(cc1-c1ccc(F)cc1)-c1cc(=O)c(C(=O)O)cn1CC2
InChIInChI=1S/C25H24FNO4/c1-31-11-3-2-4-17-12-18-9-10-27-15-22(25(29)30)24(28)14-23(27)21(18)13-20(17)16-5-7-19(26)8-6-16/h5-8,12-15H,2-4,9-11H2,1H3,(H,29,30)
InChIKeyDMPYEJJLHJBNSY-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.54
Rot. Bonds7

About 10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139336334) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID139336334
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCCc1cc2c(cc1-c1ccc(F)cc1)-c1cc(=O)c(C(=O)O)cn1CC2
InChIInChI=1S/C25H24FNO4/c1-31-11-3-2-4-17-12-18-9-10-27-15-22(25(29)30)24(28)14-23(27)21(18)13-20(17)16-5-7-19(26)8-6-16/h5-8,12-15H,2-4,9-11H2,1H3,(H,29,30)
InChIKeyDMPYEJJLHJBNSY-UHFFFAOYSA-N
XLogP4.54
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139336334) is 10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCCc1cc2c(cc1-c1ccc(F)cc1)-c1cc(=O)c(C(=O)O)cn1CC2.
What is the InChIKey of 10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is DMPYEJJLHJBNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-31-11-3-2-4-17-12-18-9-10-27-15-22(25(29)30)24(28)14-23(27)21(18)13-20(17)16-5-7-19(26)8-6-16/h5-8,12-15H,2-4,9-11H2,1H3,(H,29,30).
What are the key properties of 10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139336334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).