2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide

C17H21N3O — CID 3124085

IUPAC2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide
SMILESCc1ccc2c(c1)c1c3n2CCN(CC(N)=O)C3CCC1
InChIInChI=1S/C17H21N3O/c1-11-5-6-14-13(9-11)12-3-2-4-15-17(12)20(14)8-7-19(15)10-16(18)21/h5-6,9,15H,2-4,7-8,10H2,1H3,(H2,18,21)
InChIKeyMYSUKBHPJBSYSG-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.13
Rot. Bonds2

About 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide

2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide (PubChem CID 3124085) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide.

Molecular Properties

Compound Name2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide
PubChem CID3124085
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide
SMILESCc1ccc2c(c1)c1c3n2CCN(CC(N)=O)C3CCC1
InChIInChI=1S/C17H21N3O/c1-11-5-6-14-13(9-11)12-3-2-4-15-17(12)20(14)8-7-19(15)10-16(18)21/h5-6,9,15H,2-4,7-8,10H2,1H3,(H2,18,21)
InChIKeyMYSUKBHPJBSYSG-UHFFFAOYSA-N
XLogP2.13
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide?
The IUPAC name of 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide (CID 3124085) is 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide.
What is the SMILES notation for 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide?
The canonical SMILES for 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide is Cc1ccc2c(c1)c1c3n2CCN(CC(N)=O)C3CCC1.
What is the InChIKey of 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide?
The InChIKey is MYSUKBHPJBSYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-11-5-6-14-13(9-11)12-3-2-4-15-17(12)20(14)8-7-19(15)10-16(18)21/h5-6,9,15H,2-4,7-8,10H2,1H3,(H2,18,21).
What are the key properties of 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide?
2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide has a molecular weight of 283.38 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)acetamide is sourced from PubChem (CID 3124085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).