3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one

C23H27NO — CID 90679098

IUPAC3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one
SMILESC[C@H]1C2Cc3ccccc3[C@@]1(C)CCN2CCC(=O)c1ccccc1
InChIInChI=1S/C23H27NO/c1-17-21-16-19-10-6-7-11-20(19)23(17,2)13-15-24(21)14-12-22(25)18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3/t17-,21?,23-/m0/s1
InChIKeyRTGUEGOEEBSIDB-HLLJGLMDSA-N
MW333.48 g/mol
LogP4.48
Rot. Bonds4

About 3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one

3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one (PubChem CID 90679098) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one
PubChem CID90679098
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one
SMILESC[C@H]1C2Cc3ccccc3[C@@]1(C)CCN2CCC(=O)c1ccccc1
InChIInChI=1S/C23H27NO/c1-17-21-16-19-10-6-7-11-20(19)23(17,2)13-15-24(21)14-12-22(25)18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3/t17-,21?,23-/m0/s1
InChIKeyRTGUEGOEEBSIDB-HLLJGLMDSA-N
XLogP4.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one (CID 90679098) is 3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one is C[C@H]1C2Cc3ccccc3[C@@]1(C)CCN2CCC(=O)c1ccccc1.
What is the InChIKey of 3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one?
The InChIKey is RTGUEGOEEBSIDB-HLLJGLMDSA-N. The full InChI is InChI=1S/C23H27NO/c1-17-21-16-19-10-6-7-11-20(19)23(17,2)13-15-24(21)14-12-22(25)18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3/t17-,21?,23-/m0/s1.
What are the key properties of 3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one?
3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one has a molecular weight of 333.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 90679098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).