1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone

C16H18N2O — CID 12528254

IUPAC1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C16H18N2O/c1-10(19)15-14-11-7-8-12(9-11)16(14)18(17-15)13-5-3-2-4-6-13/h2-6,11-12,14,16H,7-9H2,1H3/t11-,12+,14-,16-/m1/s1
InChIKeyKTSDGBUKOUBSKM-FAXLKDOZSA-N
MW254.33 g/mol
LogP2.87
Rot. Bonds2

About 1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone

1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone (PubChem CID 12528254) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone
PubChem CID12528254
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C16H18N2O/c1-10(19)15-14-11-7-8-12(9-11)16(14)18(17-15)13-5-3-2-4-6-13/h2-6,11-12,14,16H,7-9H2,1H3/t11-,12+,14-,16-/m1/s1
InChIKeyKTSDGBUKOUBSKM-FAXLKDOZSA-N
XLogP2.87
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone?
The IUPAC name of 1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone (CID 12528254) is 1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)[C@@H]2[C@H]3CC[C@H](C3)[C@H]12.
What is the InChIKey of 1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone?
The InChIKey is KTSDGBUKOUBSKM-FAXLKDOZSA-N. The full InChI is InChI=1S/C16H18N2O/c1-10(19)15-14-11-7-8-12(9-11)16(14)18(17-15)13-5-3-2-4-6-13/h2-6,11-12,14,16H,7-9H2,1H3/t11-,12+,14-,16-/m1/s1.
What are the key properties of 1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone?
1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone has a molecular weight of 254.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,6S,7R)-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]ethanone is sourced from PubChem (CID 12528254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).