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

C23H22F2N4O — CID 166161665

IUPAC11-benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)cc1F
InChIInChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-28-10-11-29-21-8-9-27(13-16-4-2-1-3-5-16)15-19(21)22(30)26-23(28)29/h1-7,12H,8-11,13-15H2
InChIKeyZJWKTAZRLLXZRF-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.10
Rot. Bonds4

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

11-benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 166161665) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is 11-benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name11-benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID166161665
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name11-benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)cc1F
InChIInChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-28-10-11-29-21-8-9-27(13-16-4-2-1-3-5-16)15-19(21)22(30)26-23(28)29/h1-7,12H,8-11,13-15H2
InChIKeyZJWKTAZRLLXZRF-UHFFFAOYSA-N
XLogP3.10
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-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 11-benzyl-5-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 166161665) is 11-benzyl-5-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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(F)cc1F.
What is the InChIKey of 11-benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is ZJWKTAZRLLXZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O/c24-18-7-6-17(20(25)12-18)14-28-10-11-29-21-8-9-27(13-16-4-2-1-3-5-16)15-19(21)22(30)26-23(28)29/h1-7,12H,8-11,13-15H2.
What are the key properties of 11-benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
11-benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 408.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 166161665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).