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

C22H22N4O — CID 166161696

IUPAC11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2c1ccccc1
InChIInChI=1S/C22H22N4O/c27-21-19-16-24(15-17-7-3-1-4-8-17)12-11-20(19)26-14-13-25(22(26)23-21)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyHOXNKDCHKSBRKF-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.95
Rot. Bonds3

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

11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 166161696) has the molecular formula C22H22N4O and a molecular weight of 358.44 g/mol. Its IUPAC name is 11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID166161696
Molecular FormulaC22H22N4O
Molecular Weight358.44 g/mol
Exact Mass358.18
IUPAC Name11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2c1ccccc1
InChIInChI=1S/C22H22N4O/c27-21-19-16-24(15-17-7-3-1-4-8-17)12-11-20(19)26-14-13-25(22(26)23-21)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyHOXNKDCHKSBRKF-UHFFFAOYSA-N
XLogP2.95
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 166161696) is 11-benzyl-5-phenyl-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-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2c1ccccc1.
What is the InChIKey of 11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is HOXNKDCHKSBRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c27-21-19-16-24(15-17-7-3-1-4-8-17)12-11-20(19)26-14-13-25(22(26)23-21)18-9-5-2-6-10-18/h1-10H,11-16H2.
What are the key properties of 11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 358.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-phenyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 166161696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).