tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine

C28H38ClF4N5O3 — CID 167467239

About tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine

tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine (PubChem CID 167467239) has the molecular formula C28H38ClF4N5O3 and a molecular weight of 604.09 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine.

Molecular Properties

• Compound Name: tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine
• PubChem CID: 167467239
• Molecular Formula: C28H38ClF4N5O3
• Molecular Weight: 604.09 g/mol
• Exact Mass: 603.26
• IUPAC Name: tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine
• SMILES: CCC1CC(F)CN1C.COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(C(F)(F)F)c(Cl)cc2n1
• InChI: InChI=1S/C21H24ClF3N4O3.C7H14FN/c1-20(2,3)32-19(30)29-11-5-6-12(29)10-28(9-11)17-13-7-14(21(23,24)25)15(22)8-16(13)26-18(27-17)31-4;1-3-7-4-6(8)5-9(7)2/h7-8,11-12H,5-6,9-10H2,1-4H3;6-7H,3-5H2,1-2H3
• InChIKey: RVFBNYMBTDCNHH-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.09
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine?

The IUPAC name of tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine (CID 167467239) is tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine.

What is the SMILES notation for tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine?

The canonical SMILES for tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine is CCC1CC(F)CN1C.COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(C(F)(F)F)c(Cl)cc2n1.

What is the InChIKey of tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine?

The InChIKey is RVFBNYMBTDCNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O3.C7H14FN/c1-20(2,3)32-19(30)29-11-5-6-12(29)10-28(9-11)17-13-7-14(21(23,24)25)15(22)8-16(13)26-18(27-17)31-4;1-3-7-4-6(8)5-9(7)2/h7-8,11-12H,5-6,9-10H2,1-4H3;6-7H,3-5H2,1-2H3.

What are the key properties of tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine?

tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine has a molecular weight of 604.09 g/mol, XLogP of 6.34, 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-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-ethyl-4-fluoro-1-methylpyrrolidine is sourced from PubChem (CID 167467239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).