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

C20H21Cl2F3N4O2 — CID 166535774

IUPACtert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(Cl)nc3cc(Cl)c(C(F)(F)F)cc13)C2
InChIInChI=1S/C20H21Cl2F3N4O2/c1-19(2,3)31-18(30)29-10-4-5-11(29)9-28(8-10)16-12-6-13(20(23,24)25)14(21)7-15(12)26-17(22)27-16/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyJEUVADVRPZXVIG-UHFFFAOYSA-N
MW477.31 g/mol
LogP5.54
Rot. Bonds1

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

tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166535774) has the molecular formula C20H21Cl2F3N4O2 and a molecular weight of 477.31 g/mol. Its IUPAC name is tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166535774
Molecular FormulaC20H21Cl2F3N4O2
Molecular Weight477.31 g/mol
Exact Mass476.10
IUPAC Nametert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(Cl)nc3cc(Cl)c(C(F)(F)F)cc13)C2
InChIInChI=1S/C20H21Cl2F3N4O2/c1-19(2,3)31-18(30)29-10-4-5-11(29)9-28(8-10)16-12-6-13(20(23,24)25)14(21)7-15(12)26-17(22)27-16/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyJEUVADVRPZXVIG-UHFFFAOYSA-N
XLogP5.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.31
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166535774) is tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(Cl)nc3cc(Cl)c(C(F)(F)F)cc13)C2.
What is the InChIKey of tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JEUVADVRPZXVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3N4O2/c1-19(2,3)31-18(30)29-10-4-5-11(29)9-28(8-10)16-12-6-13(20(23,24)25)14(21)7-15(12)26-17(22)27-16/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 477.31 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,7-dichloro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166535774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).