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

C23H23FN4O — CID 166161702

IUPAC11-benzyl-5-[(2-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccccc1F
InChIInChI=1S/C23H23FN4O/c24-20-9-5-4-8-18(20)15-27-12-13-28-21-10-11-26(14-17-6-2-1-3-7-17)16-19(21)22(29)25-23(27)28/h1-9H,10-16H2
InChIKeyXZMMZLFDMWHQTB-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.96
Rot. Bonds4

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

11-benzyl-5-[(2-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 166161702) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 11-benzyl-5-[(2-fluorophenyl)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-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID166161702
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name11-benzyl-5-[(2-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccccc1F
InChIInChI=1S/C23H23FN4O/c24-20-9-5-4-8-18(20)15-27-12-13-28-21-10-11-26(14-17-6-2-1-3-7-17)16-19(21)22(29)25-23(27)28/h1-9H,10-16H2
InChIKeyXZMMZLFDMWHQTB-UHFFFAOYSA-N
XLogP2.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-[(2-fluorophenyl)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-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 166161702) is 11-benzyl-5-[(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccccc1F.
What is the InChIKey of 11-benzyl-5-[(2-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is XZMMZLFDMWHQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O/c24-20-9-5-4-8-18(20)15-27-12-13-28-21-10-11-26(14-17-6-2-1-3-7-17)16-19(21)22(29)25-23(27)28/h1-9H,10-16H2.
What are the key properties of 11-benzyl-5-[(2-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
11-benzyl-5-[(2-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 390.46 g/mol, XLogP of 2.96, 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-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 166161702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).