6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid

C24H22FN3O4 — CID 146470787

About 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid

6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (PubChem CID 146470787) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
• PubChem CID: 146470787
• Molecular Formula: C24H22FN3O4
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.16
• IUPAC Name: 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
• SMILES: Cn1ccc(-c2cccc3c4c(oc23)-c2c(F)c(=O)c(C(=O)O)cn2C(C(C)(C)C)C4)n1
• InChI: InChI=1S/C24H22FN3O4/c1-24(2,3)17-10-14-12-6-5-7-13(16-8-9-27(4)26-16)21(12)32-22(14)19-18(25)20(29)15(23(30)31)11-28(17)19/h5-9,11,17H,10H2,1-4H3,(H,30,31)
• InChIKey: JKTGYYWQPRUSTC-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 90.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?

The IUPAC name of 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (CID 146470787) is 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.

What is the SMILES notation for 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?

The canonical SMILES for 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is Cn1ccc(-c2cccc3c4c(oc23)-c2c(F)c(=O)c(C(=O)O)cn2C(C(C)(C)C)C4)n1.

What is the InChIKey of 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?

The InChIKey is JKTGYYWQPRUSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-24(2,3)17-10-14-12-6-5-7-13(16-8-9-27(4)26-16)21(12)32-22(14)19-18(25)20(29)15(23(30)31)11-28(17)19/h5-9,11,17H,10H2,1-4H3,(H,30,31).

What are the key properties of 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?

6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-1-fluoro-11-(1-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 146470787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).