7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

C19H21N3O2 — CID 131670305

IUPAC7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESCCC(=O)N1CC2C(C1)n1cccc1C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H21N3O2/c1-2-18(23)20-12-16-17(13-20)22(11-14-7-4-3-5-8-14)19(24)15-9-6-10-21(15)16/h3-10,16-17H,2,11-13H2,1H3
InChIKeyGFFSREAEDOQLHP-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.31
Rot. Bonds3

About 7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one

7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (PubChem CID 131670305) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
PubChem CID131670305
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one
SMILESCCC(=O)N1CC2C(C1)n1cccc1C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H21N3O2/c1-2-18(23)20-12-16-17(13-20)22(11-14-7-4-3-5-8-14)19(24)15-9-6-10-21(15)16/h3-10,16-17H,2,11-13H2,1H3
InChIKeyGFFSREAEDOQLHP-UHFFFAOYSA-N
XLogP2.31
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The IUPAC name of 7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one (CID 131670305) is 7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one.
What is the SMILES notation for 7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The canonical SMILES for 7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is CCC(=O)N1CC2C(C1)n1cccc1C(=O)N2Cc1ccccc1.
What is the InChIKey of 7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
The InChIKey is GFFSREAEDOQLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-18(23)20-12-16-17(13-20)22(11-14-7-4-3-5-8-14)19(24)15-9-6-10-21(15)16/h3-10,16-17H,2,11-13H2,1H3.
What are the key properties of 7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one?
7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one has a molecular weight of 323.40 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-propanoyl-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one is sourced from PubChem (CID 131670305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).