4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide

C16H18N4O — CID 84613361

IUPAC4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide
SMILESCn1nc2c(c1-c1ccc(C(N)=O)cc1)N1CCC2CC1
InChIInChI=1S/C16H18N4O/c1-19-14(11-2-4-12(5-3-11)16(17)21)15-13(18-19)10-6-8-20(15)9-7-10/h2-5,10H,6-9H2,1H3,(H2,17,21)
InChIKeyZCXZAYQJCHDHIY-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.88
Rot. Bonds2

About 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide

4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide (PubChem CID 84613361) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide.

Molecular Properties

Compound Name4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide
PubChem CID84613361
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide
SMILESCn1nc2c(c1-c1ccc(C(N)=O)cc1)N1CCC2CC1
InChIInChI=1S/C16H18N4O/c1-19-14(11-2-4-12(5-3-11)16(17)21)15-13(18-19)10-6-8-20(15)9-7-10/h2-5,10H,6-9H2,1H3,(H2,17,21)
InChIKeyZCXZAYQJCHDHIY-UHFFFAOYSA-N
XLogP1.88
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide?
The IUPAC name of 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide (CID 84613361) is 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide.
What is the SMILES notation for 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide?
The canonical SMILES for 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide is Cn1nc2c(c1-c1ccc(C(N)=O)cc1)N1CCC2CC1.
What is the InChIKey of 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide?
The InChIKey is ZCXZAYQJCHDHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-19-14(11-2-4-12(5-3-11)16(17)21)15-13(18-19)10-6-8-20(15)9-7-10/h2-5,10H,6-9H2,1H3,(H2,17,21).
What are the key properties of 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide?
4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide has a molecular weight of 282.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzamide is sourced from PubChem (CID 84613361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).