(1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione

C14H17NO3 — CID 11687424

IUPAC(1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione
SMILESO=C1C(=O)N2CC(=O)[C@@]34CCCC[C@@H]3[C@@H]2[C@@H]1CC4
InChIInChI=1S/C14H17NO3/c16-10-7-15-11-8(12(17)13(15)18)4-6-14(10)5-2-1-3-9(11)14/h8-9,11H,1-7H2/t8-,9+,11-,14+/m0/s1
InChIKeyWZRULGRMARFOOK-XHEDZOQISA-N
MW247.29 g/mol
LogP0.94
Rot. Bonds

About (1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione

(1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione (PubChem CID 11687424) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione.

Molecular Properties

Compound Name(1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione
PubChem CID11687424
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione
SMILESO=C1C(=O)N2CC(=O)[C@@]34CCCC[C@@H]3[C@@H]2[C@@H]1CC4
InChIInChI=1S/C14H17NO3/c16-10-7-15-11-8(12(17)13(15)18)4-6-14(10)5-2-1-3-9(11)14/h8-9,11H,1-7H2/t8-,9+,11-,14+/m0/s1
InChIKeyWZRULGRMARFOOK-XHEDZOQISA-N
XLogP0.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione?
The IUPAC name of (1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione (CID 11687424) is (1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione.
What is the SMILES notation for (1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione?
The canonical SMILES for (1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione is O=C1C(=O)N2CC(=O)[C@@]34CCCC[C@@H]3[C@@H]2[C@@H]1CC4.
What is the InChIKey of (1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione?
The InChIKey is WZRULGRMARFOOK-XHEDZOQISA-N. The full InChI is InChI=1S/C14H17NO3/c16-10-7-15-11-8(12(17)13(15)18)4-6-14(10)5-2-1-3-9(11)14/h8-9,11H,1-7H2/t8-,9+,11-,14+/m0/s1.
What are the key properties of (1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione?
(1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione has a molecular weight of 247.29 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R,11S)-8-azatetracyclo[6.5.2.01,6.07,11]pentadecane-9,10,14-trione is sourced from PubChem (CID 11687424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).