tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate

C19H21F3N4O3 — CID 71231961

IUPACtert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OCc3c(-c4ccc(C(F)(F)F)cc4)nnn3C2C1
InChIInChI=1S/C19H21F3N4O3/c1-18(2,3)29-17(27)25-8-13-15(9-25)28-10-14-16(23-24-26(13)14)11-4-6-12(7-5-11)19(20,21)22/h4-7,13,15H,8-10H2,1-3H3
InChIKeySGXNQBKTMMQTHL-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate

tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate (PubChem CID 71231961) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
PubChem CID71231961
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Nametert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OCc3c(-c4ccc(C(F)(F)F)cc4)nnn3C2C1
InChIInChI=1S/C19H21F3N4O3/c1-18(2,3)29-17(27)25-8-13-15(9-25)28-10-14-16(23-24-26(13)14)11-4-6-12(7-5-11)19(20,21)22/h4-7,13,15H,8-10H2,1-3H3
InChIKeySGXNQBKTMMQTHL-UHFFFAOYSA-N
XLogP3.65
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-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 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
The IUPAC name of tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate (CID 71231961) is tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
The canonical SMILES for tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate is CC(C)(C)OC(=O)N1CC2OCc3c(-c4ccc(C(F)(F)F)cc4)nnn3C2C1.
What is the InChIKey of tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
The InChIKey is SGXNQBKTMMQTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-18(2,3)29-17(27)25-8-13-15(9-25)28-10-14-16(23-24-26(13)14)11-4-6-12(7-5-11)19(20,21)22/h4-7,13,15H,8-10H2,1-3H3.
What are the key properties of tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate has a molecular weight of 410.40 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate is sourced from PubChem (CID 71231961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).