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

C21H24ClF3N4O3 — CID 166535309

IUPACtert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(C(F)(F)F)c(Cl)cc2n1
InChIInChI=1S/C21H24ClF3N4O3/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/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyADPJNLLCRJEQAZ-UHFFFAOYSA-N
MW472.90 g/mol
LogP4.90
Rot. Bonds2

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

tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166535309) has the molecular formula C21H24ClF3N4O3 and a molecular weight of 472.90 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.

Molecular Properties

Compound Nametert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166535309
Molecular FormulaC21H24ClF3N4O3
Molecular Weight472.90 g/mol
Exact Mass472.15
IUPAC Nametert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(C(F)(F)F)c(Cl)cc2n1
InChIInChI=1S/C21H24ClF3N4O3/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/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyADPJNLLCRJEQAZ-UHFFFAOYSA-N
XLogP4.90
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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?
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 (CID 166535309) is tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
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?
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 is 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?
The InChIKey is ADPJNLLCRJEQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O3/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/h7-8,11-12H,5-6,9-10H2,1-4H3.
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?
tert-butyl 3-[7-chloro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 472.90 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 166535309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).