11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one

C24H26N4O — CID 85090241

IUPAC11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one
SMILESCc1ccccc1CN1CC2=C(CCN(Cc3ccccc3)C2=O)N2CCN=C12
InChIInChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-27-17-21-22(28-14-12-25-24(27)28)11-13-26(23(21)29)15-19-8-3-2-4-9-19/h2-10H,11-17H2,1H3
InChIKeyDJNVPMWOJIZWOG-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.17
Rot. Bonds4

About 11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one

11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one (PubChem CID 85090241) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one.

Molecular Properties

Compound Name11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one
PubChem CID85090241
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one
SMILESCc1ccccc1CN1CC2=C(CCN(Cc3ccccc3)C2=O)N2CCN=C12
InChIInChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-27-17-21-22(28-14-12-25-24(27)28)11-13-26(23(21)29)15-19-8-3-2-4-9-19/h2-10H,11-17H2,1H3
InChIKeyDJNVPMWOJIZWOG-UHFFFAOYSA-N
XLogP3.17
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one?
The IUPAC name of 11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one (CID 85090241) is 11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one.
What is the SMILES notation for 11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one?
The canonical SMILES for 11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one is Cc1ccccc1CN1CC2=C(CCN(Cc3ccccc3)C2=O)N2CCN=C12.
What is the InChIKey of 11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one?
The InChIKey is DJNVPMWOJIZWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-27-17-21-22(28-14-12-25-24(27)28)11-13-26(23(21)29)15-19-8-3-2-4-9-19/h2-10H,11-17H2,1H3.
What are the key properties of 11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one?
11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one has a molecular weight of 386.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one is sourced from PubChem (CID 85090241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).