(1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C14H20N2O — CID 163314775

IUPAC(1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C14H20N2O/c1-2-4-12-10-7-11(9-15-8-10)13-5-3-6-14(17)16(12)13/h3,5-6,10-12,15H,2,4,7-9H2,1H3/t10-,11+,12-/m0/s1
InChIKeyWRXOJLOESJGVNW-TUAOUCFPSA-N
MW232.33 g/mol
LogP1.90
Rot. Bonds2

About (1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163314775) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163314775
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C14H20N2O/c1-2-4-12-10-7-11(9-15-8-10)13-5-3-6-14(17)16(12)13/h3,5-6,10-12,15H,2,4,7-9H2,1H3/t10-,11+,12-/m0/s1
InChIKeyWRXOJLOESJGVNW-TUAOUCFPSA-N
XLogP1.90
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163314775) is (1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WRXOJLOESJGVNW-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-4-12-10-7-11(9-15-8-10)13-5-3-6-14(17)16(12)13/h3,5-6,10-12,15H,2,4,7-9H2,1H3/t10-,11+,12-/m0/s1.
What are the key properties of (1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 232.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163314775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).