(4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one

C15H23NO — CID 102272824

IUPAC(4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one
SMILESCC(C)[C@H]1CC[C@@H]2C=CC[C@H]3CCN1C(=O)[C@@H]32
InChIInChI=1S/C15H23NO/c1-10(2)13-7-6-11-4-3-5-12-8-9-16(13)15(17)14(11)12/h3-4,10-14H,5-9H2,1-2H3/t11-,12-,13+,14+/m0/s1
InChIKeySYVFJKUVDGLLCM-IGQOVBAYSA-N
MW233.35 g/mol
LogP2.85
Rot. Bonds1

About (4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one

(4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one (PubChem CID 102272824) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is (4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one.

Molecular Properties

Compound Name(4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one
PubChem CID102272824
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name(4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one
SMILESCC(C)[C@H]1CC[C@@H]2C=CC[C@H]3CCN1C(=O)[C@@H]32
InChIInChI=1S/C15H23NO/c1-10(2)13-7-6-11-4-3-5-12-8-9-16(13)15(17)14(11)12/h3-4,10-14H,5-9H2,1-2H3/t11-,12-,13+,14+/m0/s1
InChIKeySYVFJKUVDGLLCM-IGQOVBAYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one?
The IUPAC name of (4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one (CID 102272824) is (4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one.
What is the SMILES notation for (4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one?
The canonical SMILES for (4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one is CC(C)[C@H]1CC[C@@H]2C=CC[C@H]3CCN1C(=O)[C@@H]32.
What is the InChIKey of (4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one?
The InChIKey is SYVFJKUVDGLLCM-IGQOVBAYSA-N. The full InChI is InChI=1S/C15H23NO/c1-10(2)13-7-6-11-4-3-5-12-8-9-16(13)15(17)14(11)12/h3-4,10-14H,5-9H2,1-2H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of (4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one?
(4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one has a molecular weight of 233.35 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,11R,13S)-11-propan-2-yl-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one is sourced from PubChem (CID 102272824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).