tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate

C22H20F2N4O3 — CID 90236975

About tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90236975) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
• PubChem CID: 90236975
• Molecular Formula: C22H20F2N4O3
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.15
• IUPAC Name: tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1nc2cccc(F)c2c(=O)n1-c1cc(F)cc(C#N)c1
• InChI: InChI=1S/C22H20F2N4O3/c1-22(2,3)31-21(30)26-8-7-18-27-17-6-4-5-16(24)19(17)20(29)28(18)15-10-13(12-25)9-14(23)11-15/h4-6,9-11H,7-8H2,1-3H3,(H,26,30)
• InChIKey: VUGMWKKVPKKKOI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90236975) is tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc2cccc(F)c2c(=O)n1-c1cc(F)cc(C#N)c1.

What is the InChIKey of tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?

The InChIKey is VUGMWKKVPKKKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-22(2,3)31-21(30)26-8-7-18-27-17-6-4-5-16(24)19(17)20(29)28(18)15-10-13(12-25)9-14(23)11-15/h4-6,9-11H,7-8H2,1-3H3,(H,26,30).

What are the key properties of tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?

tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 426.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90236975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).