tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate

C24H32BF2N3O5 — CID 153382060

About tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate (PubChem CID 153382060) has the molecular formula C24H32BF2N3O5 and a molecular weight of 491.34 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate
• PubChem CID: 153382060
• Molecular Formula: C24H32BF2N3O5
• Molecular Weight: 491.34 g/mol
• Exact Mass: 491.24
• IUPAC Name: tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(F)(c2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3c(=O)[nH]2)CC1
• InChI: InChI=1S/C24H32BF2N3O5/c1-21(2,3)33-20(32)30-10-8-24(27,9-11-30)19-28-17-15(18(31)29-19)12-14(13-16(17)26)25-34-22(4,5)23(6,7)35-25/h12-13H,8-11H2,1-7H3,(H,28,29,31)
• InChIKey: QZZIAWRDDZUAGW-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 93.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.34
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate (CID 153382060) is tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3c(=O)[nH]2)CC1.

What is the InChIKey of tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate?

The InChIKey is QZZIAWRDDZUAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BF2N3O5/c1-21(2,3)33-20(32)30-10-8-24(27,9-11-30)19-28-17-15(18(31)29-19)12-14(13-16(17)26)25-34-22(4,5)23(6,7)35-25/h12-13H,8-11H2,1-7H3,(H,28,29,31).

What are the key properties of tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate?

tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate has a molecular weight of 491.34 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 153382060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).