(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate

C19H15F3N4O2 — CID 118159933

IUPAC(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate
SMILESCc1cc2c(cc(OC(=O)C(F)(F)F)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C19H15F3N4O2/c1-11-8-15-14(25(11)10-13-6-4-3-5-7-13)9-16(28-18(27)19(20,21)22)17-24-23-12(2)26(15)17/h3-9H,10H2,1-2H3
InChIKeyAGMHJSZALYXFJQ-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.82
Rot. Bonds3

About (5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate

(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate (PubChem CID 118159933) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is (5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate
PubChem CID118159933
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate
SMILESCc1cc2c(cc(OC(=O)C(F)(F)F)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C19H15F3N4O2/c1-11-8-15-14(25(11)10-13-6-4-3-5-7-13)9-16(28-18(27)19(20,21)22)17-24-23-12(2)26(15)17/h3-9H,10H2,1-2H3
InChIKeyAGMHJSZALYXFJQ-UHFFFAOYSA-N
XLogP3.82
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate (CID 118159933) is (5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate is Cc1cc2c(cc(OC(=O)C(F)(F)F)c3nnc(C)n32)n1Cc1ccccc1.
What is the InChIKey of (5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate?
The InChIKey is AGMHJSZALYXFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-11-8-15-14(25(11)10-13-6-4-3-5-7-13)9-16(28-18(27)19(20,21)22)17-24-23-12(2)26(15)17/h3-9H,10H2,1-2H3.
What are the key properties of (5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate?
(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate has a molecular weight of 388.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 118159933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).