1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one

C14H19N3O — CID 20562576

IUPAC1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one
SMILESCCC(=O)N1CCN2CC1Cc1ccc(N)cc12
InChIInChI=1S/C14H19N3O/c1-2-14(18)17-6-5-16-9-12(17)7-10-3-4-11(15)8-13(10)16/h3-4,8,12H,2,5-7,9,15H2,1H3
InChIKeyZYMYSMDJVAKDEF-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.25
Rot. Bonds1

About 1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one

1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one (PubChem CID 20562576) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one
PubChem CID20562576
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one
SMILESCCC(=O)N1CCN2CC1Cc1ccc(N)cc12
InChIInChI=1S/C14H19N3O/c1-2-14(18)17-6-5-16-9-12(17)7-10-3-4-11(15)8-13(10)16/h3-4,8,12H,2,5-7,9,15H2,1H3
InChIKeyZYMYSMDJVAKDEF-UHFFFAOYSA-N
XLogP1.25
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one?
The IUPAC name of 1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one (CID 20562576) is 1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one.
What is the SMILES notation for 1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one?
The canonical SMILES for 1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one is CCC(=O)N1CCN2CC1Cc1ccc(N)cc12.
What is the InChIKey of 1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one?
The InChIKey is ZYMYSMDJVAKDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-14(18)17-6-5-16-9-12(17)7-10-3-4-11(15)8-13(10)16/h3-4,8,12H,2,5-7,9,15H2,1H3.
What are the key properties of 1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one?
1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one has a molecular weight of 245.33 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propan-1-one is sourced from PubChem (CID 20562576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).