11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C24H24F2N4O — CID 166161677

IUPAC11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCc1ccccc1CN1CCn2c1nc(=O)c1c2C(F)(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C24H24F2N4O/c1-17-7-5-6-10-19(17)14-29-11-12-30-21-20(22(31)27-23(29)30)15-28(16-24(21,25)26)13-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3
InChIKeyPJWKHFFQDMENDR-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.68
Rot. Bonds4

About 11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 166161677) has the molecular formula C24H24F2N4O and a molecular weight of 422.48 g/mol. Its IUPAC name is 11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID166161677
Molecular FormulaC24H24F2N4O
Molecular Weight422.48 g/mol
Exact Mass422.19
IUPAC Name11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCc1ccccc1CN1CCn2c1nc(=O)c1c2C(F)(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C24H24F2N4O/c1-17-7-5-6-10-19(17)14-29-11-12-30-21-20(22(31)27-23(29)30)15-28(16-24(21,25)26)13-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3
InChIKeyPJWKHFFQDMENDR-UHFFFAOYSA-N
XLogP3.68
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 166161677) is 11-benzyl-13,13-difluoro-5-[(2-methylphenyl)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-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is Cc1ccccc1CN1CCn2c1nc(=O)c1c2C(F)(F)CN(Cc2ccccc2)C1.
What is the InChIKey of 11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is PJWKHFFQDMENDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O/c1-17-7-5-6-10-19(17)14-29-11-12-30-21-20(22(31)27-23(29)30)15-28(16-24(21,25)26)13-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3.
What are the key properties of 11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 422.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-13,13-difluoro-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 166161677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).