4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C20H23NO2 — CID 134943568

IUPAC4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)=C1C2CCC1C1C(=O)N([C@@H](C)c3ccccc3)C(=O)C21
InChIInChI=1S/C20H23NO2/c1-11(2)16-14-9-10-15(16)18-17(14)19(22)21(20(18)23)12(3)13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,9-10H2,1-3H3/t12-,14?,15?,17?,18?/m0/s1
InChIKeyVAHXQYVHWWYVDQ-FUZAWCRISA-N
MW309.41 g/mol
LogP3.72
Rot. Bonds2

About 4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 134943568) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID134943568
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)=C1C2CCC1C1C(=O)N([C@@H](C)c3ccccc3)C(=O)C21
InChIInChI=1S/C20H23NO2/c1-11(2)16-14-9-10-15(16)18-17(14)19(22)21(20(18)23)12(3)13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,9-10H2,1-3H3/t12-,14?,15?,17?,18?/m0/s1
InChIKeyVAHXQYVHWWYVDQ-FUZAWCRISA-N
XLogP3.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 134943568) is 4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)=C1C2CCC1C1C(=O)N([C@@H](C)c3ccccc3)C(=O)C21.
What is the InChIKey of 4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VAHXQYVHWWYVDQ-FUZAWCRISA-N. The full InChI is InChI=1S/C20H23NO2/c1-11(2)16-14-9-10-15(16)18-17(14)19(22)21(20(18)23)12(3)13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,9-10H2,1-3H3/t12-,14?,15?,17?,18?/m0/s1.
What are the key properties of 4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 309.41 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-phenylethyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 134943568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).