(4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one

C12H17NO — CID 102511702

IUPAC(4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one
SMILESO=C1[C@H]2[C@H]3CC=C[C@H]2CCCN1CC3
InChIInChI=1S/C12H17NO/c14-12-11-9-3-1-4-10(11)6-8-13(12)7-2-5-9/h1,3,9-11H,2,4-8H2/t9-,10-,11+/m0/s1
InChIKeyAIUVTCKVHINPGB-GARJFASQSA-N
MW191.27 g/mol
LogP1.82
Rot. Bonds

About (4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one

(4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one (PubChem CID 102511702) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one.

Molecular Properties

Compound Name(4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one
PubChem CID102511702
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one
SMILESO=C1[C@H]2[C@H]3CC=C[C@H]2CCCN1CC3
InChIInChI=1S/C12H17NO/c14-12-11-9-3-1-4-10(11)6-8-13(12)7-2-5-9/h1,3,9-11H,2,4-8H2/t9-,10-,11+/m0/s1
InChIKeyAIUVTCKVHINPGB-GARJFASQSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one?
The IUPAC name of (4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one (CID 102511702) is (4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one.
What is the SMILES notation for (4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one?
The canonical SMILES for (4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one is O=C1[C@H]2[C@H]3CC=C[C@H]2CCCN1CC3.
What is the InChIKey of (4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one?
The InChIKey is AIUVTCKVHINPGB-GARJFASQSA-N. The full InChI is InChI=1S/C12H17NO/c14-12-11-9-3-1-4-10(11)6-8-13(12)7-2-5-9/h1,3,9-11H,2,4-8H2/t9-,10-,11+/m0/s1.
What are the key properties of (4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one?
(4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one has a molecular weight of 191.27 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,13S)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one is sourced from PubChem (CID 102511702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).