tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate

C21H20F3N3O3 — CID 90238280

About tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90238280) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
• PubChem CID: 90238280
• Molecular Formula: C21H20F3N3O3
• Molecular Weight: 419.40 g/mol
• Exact Mass: 419.15
• IUPAC Name: tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1nc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1
• InChI: InChI=1S/C21H20F3N3O3/c1-21(2,3)30-20(29)25-7-6-18-26-17-5-4-12(22)11-16(17)19(28)27(18)15-9-13(23)8-14(24)10-15/h4-5,8-11H,6-7H2,1-3H3,(H,25,29)
• InChIKey: OJXFTHNNDKVGET-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.40
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90238280) is tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1.

What is the InChIKey of tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?

The InChIKey is OJXFTHNNDKVGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-21(2,3)30-20(29)25-7-6-18-26-17-5-4-12(22)11-16(17)19(28)27(18)15-9-13(23)8-14(24)10-15/h4-5,8-11H,6-7H2,1-3H3,(H,25,29).

What are the key properties of tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?

tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 419.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90238280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).