tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C27H34BrF5N4O4 — CID 168976411

About tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 168976411) has the molecular formula C27H34BrF5N4O4 and a molecular weight of 653.49 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 168976411
• Molecular Formula: C27H34BrF5N4O4
• Molecular Weight: 653.49 g/mol
• Exact Mass: 652.17
• IUPAC Name: tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(OC2CCN(C(=O)OC(C)(C)C)C2C)c2cc(C(F)(F)F)c(Br)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C20H22BrF4N3O4.C7H12FN/c1-9-12(6-7-28(9)18(29)32-19(2,3)4)31-16-10-8-11(20(23,24)25)13(21)14(22)15(10)26-17(27-16)30-5;8-6-4-7-2-1-3-9(7)5-6/h8-9,12H,6-7H2,1-5H3;6-7H,1-5H2
• InChIKey: BFWZHCFEEXTHSO-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.49
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 168976411) is tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(OC2CCN(C(=O)OC(C)(C)C)C2C)c2cc(C(F)(F)F)c(Br)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is BFWZHCFEEXTHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF4N3O4.C7H12FN/c1-9-12(6-7-28(9)18(29)32-19(2,3)4)31-16-10-8-11(20(23,24)25)13(21)14(22)15(10)26-17(27-16)30-5;8-6-4-7-2-1-3-9(7)5-6/h8-9,12H,6-7H2,1-5H3;6-7H,1-5H2.

What are the key properties of tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 653.49 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 168976411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).