3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C16H21N3O — CID 67879539

IUPAC3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCCN(CC)Cn1cc2c3c(cccc31)C(=O)NCC2
InChIInChI=1S/C16H21N3O/c1-3-18(4-2)11-19-10-12-8-9-17-16(20)13-6-5-7-14(19)15(12)13/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,17,20)
InChIKeyMLMMSVPGPGGSCE-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.23
Rot. Bonds4

About 3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 67879539) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID67879539
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCCN(CC)Cn1cc2c3c(cccc31)C(=O)NCC2
InChIInChI=1S/C16H21N3O/c1-3-18(4-2)11-19-10-12-8-9-17-16(20)13-6-5-7-14(19)15(12)13/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,17,20)
InChIKeyMLMMSVPGPGGSCE-UHFFFAOYSA-N
XLogP2.23
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 67879539) is 3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CCN(CC)Cn1cc2c3c(cccc31)C(=O)NCC2.
What is the InChIKey of 3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is MLMMSVPGPGGSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-18(4-2)11-19-10-12-8-9-17-16(20)13-6-5-7-14(19)15(12)13/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,17,20).
What are the key properties of 3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 271.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 67879539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).