(1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one

C19H24N2O2 — CID 11088262

IUPAC(1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESCC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C19H24N2O2/c1-12(22)20-16-15(14-10-11-19(16,4)18(14,2)3)21(17(20)23)13-8-6-5-7-9-13/h5-9,14-16H,10-11H2,1-4H3/t14-,15-,16-,19+/m1/s1
InChIKeyWYZWFVZXYKYKSF-NNFUDEMPSA-N
MW312.41 g/mol
LogP3.67
Rot. Bonds1

About (1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one

(1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 11088262) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
PubChem CID11088262
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESCC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C19H24N2O2/c1-12(22)20-16-15(14-10-11-19(16,4)18(14,2)3)21(17(20)23)13-8-6-5-7-9-13/h5-9,14-16H,10-11H2,1-4H3/t14-,15-,16-,19+/m1/s1
InChIKeyWYZWFVZXYKYKSF-NNFUDEMPSA-N
XLogP3.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (CID 11088262) is (1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is CC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C.
What is the InChIKey of (1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is WYZWFVZXYKYKSF-NNFUDEMPSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-12(22)20-16-15(14-10-11-19(16,4)18(14,2)3)21(17(20)23)13-8-6-5-7-9-13/h5-9,14-16H,10-11H2,1-4H3/t14-,15-,16-,19+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
(1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 312.41 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-3-acetyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 11088262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).