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

C29H32FNO4 — CID 139328896

IUPAC6-tert-butyl-10-(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)cn1C(C(C)(C)C)C2
InChIInChI=1S/C29H32FNO4/c1-29(2,3)27-14-20-13-19(7-5-6-12-35-4)22(18-8-10-21(30)11-9-18)15-23(20)25-16-26(32)24(28(33)34)17-31(25)27/h8-11,13,15-17,27H,5-7,12,14H2,1-4H3,(H,33,34)
InChIKeyRPVDAGWZHCJIPS-UHFFFAOYSA-N
MW477.58 g/mol
LogP6.13
Rot. Bonds7

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

6-tert-butyl-10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139328896) has the molecular formula C29H32FNO4 and a molecular weight of 477.58 g/mol. Its IUPAC name is 6-tert-butyl-10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID139328896
Molecular FormulaC29H32FNO4
Molecular Weight477.58 g/mol
Exact Mass477.23
IUPAC Name6-tert-butyl-10-(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)cn1C(C(C)(C)C)C2
InChIInChI=1S/C29H32FNO4/c1-29(2,3)27-14-20-13-19(7-5-6-12-35-4)22(18-8-10-21(30)11-9-18)15-23(20)25-16-26(32)24(28(33)34)17-31(25)27/h8-11,13,15-17,27H,5-7,12,14H2,1-4H3,(H,33,34)
InChIKeyRPVDAGWZHCJIPS-UHFFFAOYSA-N
XLogP6.13
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.13
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 6-tert-butyl-10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139328896) is 6-tert-butyl-10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-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)cn1C(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is RPVDAGWZHCJIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO4/c1-29(2,3)27-14-20-13-19(7-5-6-12-35-4)22(18-8-10-21(30)11-9-18)15-23(20)25-16-26(32)24(28(33)34)17-31(25)27/h8-11,13,15-17,27H,5-7,12,14H2,1-4H3,(H,33,34).
What are the key properties of 6-tert-butyl-10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
6-tert-butyl-10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 477.58 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-10-(4-fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139328896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).