(5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

C26H24FNO4 — CID 139328891

About (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

(5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid (PubChem CID 139328891) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
• PubChem CID: 139328891
• Molecular Formula: C26H24FNO4
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.17
• IUPAC Name: (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
• SMILES: CC(C)(C)[C@@H]1Cc2c(cc(-c3ccccc3F)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21
• InChI: InChI=1S/C26H24FNO4/c1-26(2,3)23-11-16-15-8-9-32-24(15)18(14-6-4-5-7-20(14)27)10-17(16)21-12-22(29)19(25(30)31)13-28(21)23/h4-7,10,12-13,23H,8-9,11H2,1-3H3,(H,30,31)/t23-/m0/s1
• InChIKey: LALSNULWSOYSDB-QHCPKHFHSA-N
• XLogP: 5.10
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?

The IUPAC name of (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid (CID 139328891) is (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.

What is the SMILES notation for (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?

The canonical SMILES for (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is CC(C)(C)[C@@H]1Cc2c(cc(-c3ccccc3F)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21.

What is the InChIKey of (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?

The InChIKey is LALSNULWSOYSDB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24FNO4/c1-26(2,3)23-11-16-15-8-9-32-24(15)18(14-6-4-5-7-20(14)27)10-17(16)21-12-22(29)19(25(30)31)13-28(21)23/h4-7,10,12-13,23H,8-9,11H2,1-3H3,(H,30,31)/t23-/m0/s1.

What are the key properties of (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?

(5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid has a molecular weight of 433.48 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is sourced from PubChem (CID 139328891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).