7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one

C23H18F3N5O2 — CID 15702790

IUPAC7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one
SMILESO=c1nc(NCC(O)c2ccccc2)n2c3c1cnn3C(c1cccc(C(F)(F)F)c1)=CC2
InChIInChI=1S/C23H18F3N5O2/c24-23(25,26)16-8-4-7-15(11-16)18-9-10-30-21-17(12-28-31(18)21)20(33)29-22(30)27-13-19(32)14-5-2-1-3-6-14/h1-9,11-12,19,32H,10,13H2,(H,27,29,33)
InChIKeyJMHICXVAJLZQOF-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.66
Rot. Bonds5

About 7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one

7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one (PubChem CID 15702790) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one.

Molecular Properties

Compound Name7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one
PubChem CID15702790
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one
SMILESO=c1nc(NCC(O)c2ccccc2)n2c3c1cnn3C(c1cccc(C(F)(F)F)c1)=CC2
InChIInChI=1S/C23H18F3N5O2/c24-23(25,26)16-8-4-7-15(11-16)18-9-10-30-21-17(12-28-31(18)21)20(33)29-22(30)27-13-19(32)14-5-2-1-3-6-14/h1-9,11-12,19,32H,10,13H2,(H,27,29,33)
InChIKeyJMHICXVAJLZQOF-UHFFFAOYSA-N
XLogP3.66
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one 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 7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one?
The IUPAC name of 7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one (CID 15702790) is 7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one.
What is the SMILES notation for 7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one?
The canonical SMILES for 7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one is O=c1nc(NCC(O)c2ccccc2)n2c3c1cnn3C(c1cccc(C(F)(F)F)c1)=CC2.
What is the InChIKey of 7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one?
The InChIKey is JMHICXVAJLZQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c24-23(25,26)16-8-4-7-15(11-16)18-9-10-30-21-17(12-28-31(18)21)20(33)29-22(30)27-13-19(32)14-5-2-1-3-6-14/h1-9,11-12,19,32H,10,13H2,(H,27,29,33).
What are the key properties of 7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one?
7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one has a molecular weight of 453.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxy-2-phenylethyl)amino]-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one is sourced from PubChem (CID 15702790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).