11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C24H23F3N4O — CID 166161673

IUPAC11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)19-8-6-18(7-9-19)15-30-12-13-31-21-10-11-29(14-17-4-2-1-3-5-17)16-20(21)22(32)28-23(30)31/h1-9H,10-16H2
InChIKeyRWYSXSKJUDERQH-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.84
Rot. Bonds4

About 11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 166161673) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is 11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID166161673
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC Name11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)19-8-6-18(7-9-19)15-30-12-13-31-21-10-11-29(14-17-4-2-1-3-5-17)16-20(21)22(32)28-23(30)31/h1-9H,10-16H2
InChIKeyRWYSXSKJUDERQH-UHFFFAOYSA-N
XLogP3.84
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 166161673) is 11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.
What is the SMILES notation for 11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is RWYSXSKJUDERQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O/c25-24(26,27)19-8-6-18(7-9-19)15-30-12-13-31-21-10-11-29(14-17-4-2-1-3-5-17)16-20(21)22(32)28-23(30)31/h1-9H,10-16H2.
What are the key properties of 11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 440.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 166161673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).