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

C22H16F3N5O — CID 21223949

IUPAC7-(benzylamino)-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(NCc2ccccc2)n2c3c1cnn3C(c1cccc(C(F)(F)F)c1)=CC2
InChIInChI=1S/C22H16F3N5O/c23-22(24,25)16-8-4-7-15(11-16)18-9-10-29-20-17(13-27-30(18)20)19(31)28-21(29)26-12-14-5-2-1-3-6-14/h1-9,11,13H,10,12H2,(H,26,28,31)
InChIKeyHXXZARJXUJEWCO-UHFFFAOYSA-N
MW423.40 g/mol
LogP4.13
Rot. Bonds4

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

7-(benzylamino)-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 21223949) has the molecular formula C22H16F3N5O and a molecular weight of 423.40 g/mol. Its IUPAC name is 7-(benzylamino)-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-(benzylamino)-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one
PubChem CID21223949
Molecular FormulaC22H16F3N5O
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name7-(benzylamino)-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(NCc2ccccc2)n2c3c1cnn3C(c1cccc(C(F)(F)F)c1)=CC2
InChIInChI=1S/C22H16F3N5O/c23-22(24,25)16-8-4-7-15(11-16)18-9-10-29-20-17(13-27-30(18)20)19(31)28-21(29)26-12-14-5-2-1-3-6-14/h1-9,11,13H,10,12H2,(H,26,28,31)
InChIKeyHXXZARJXUJEWCO-UHFFFAOYSA-N
XLogP4.13
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(benzylamino)-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

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Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-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-(benzylamino)-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one (CID 21223949) is 7-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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(NCc2ccccc2)n2c3c1cnn3C(c1cccc(C(F)(F)F)c1)=CC2.
What is the InChIKey of 7-(benzylamino)-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 HXXZARJXUJEWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O/c23-22(24,25)16-8-4-7-15(11-16)18-9-10-29-20-17(13-27-30(18)20)19(31)28-21(29)26-12-14-5-2-1-3-6-14/h1-9,11,13H,10,12H2,(H,26,28,31).
What are the key properties of 7-(benzylamino)-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one?
7-(benzylamino)-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 423.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-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 21223949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).