(4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one

C18H21NO — CID 53301218

IUPAC(4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one
SMILESO=C1[C@@H](c2ccccc2)CC[C@@H]2C=CC[C@H]3CCN1[C@@H]32
InChIInChI=1S/C18H21NO/c20-18-16(13-5-2-1-3-6-13)10-9-14-7-4-8-15-11-12-19(18)17(14)15/h1-7,14-17H,8-12H2/t14-,15-,16+,17+/m0/s1
InChIKeyICTHJDCFVKTGBM-MWDXBVQZSA-N
MW267.37 g/mol
LogP3.36
Rot. Bonds1

About (4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one

(4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one (PubChem CID 53301218) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one.

Molecular Properties

Compound Name(4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one
PubChem CID53301218
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one
SMILESO=C1[C@@H](c2ccccc2)CC[C@@H]2C=CC[C@H]3CCN1[C@@H]32
InChIInChI=1S/C18H21NO/c20-18-16(13-5-2-1-3-6-13)10-9-14-7-4-8-15-11-12-19(18)17(14)15/h1-7,14-17H,8-12H2/t14-,15-,16+,17+/m0/s1
InChIKeyICTHJDCFVKTGBM-MWDXBVQZSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-Methyl-4-phenylpyrrolidin-2-one
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CID 89763096
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Frequently Asked Questions

What is the IUPAC name of (4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one?
The IUPAC name of (4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one (CID 53301218) is (4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one.
What is the SMILES notation for (4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one?
The canonical SMILES for (4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one is O=C1[C@@H](c2ccccc2)CC[C@@H]2C=CC[C@H]3CCN1[C@@H]32.
What is the InChIKey of (4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one?
The InChIKey is ICTHJDCFVKTGBM-MWDXBVQZSA-N. The full InChI is InChI=1S/C18H21NO/c20-18-16(13-5-2-1-3-6-13)10-9-14-7-4-8-15-11-12-19(18)17(14)15/h1-7,14-17H,8-12H2/t14-,15-,16+,17+/m0/s1.
What are the key properties of (4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one?
(4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one has a molecular weight of 267.37 g/mol, XLogP of 3.36, 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-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one is sourced from PubChem (CID 53301218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).