5,7-Diphenyl-1,3-diazatricyclo(3.3.1.13,7)decan-6-one

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Basic information

CAS: 19066-35-4
Standard SMILES: O=C1C2(c3ccccc3)CN3CN(C2)CC1(c1ccccc1)C3
InChIKey: XBSYMZDMKDGCCA-UHFFFAOYSA-N
Molecular formula: C20H20N2O
Average molar mass: 304.4 g/mol
Monoisotopic mass: 304.15756327

Names & identifiers

Preferred name: 5,7-Diphenyl-1,3-diazatricyclo(3.3.1.13,7)decan-6-one
IUPAC: 5,7-diphenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
English name: 5,7-Diphenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
Molecular formula: C20H20N2O
Molecular weight: 304.39

Names & synonyms

5,7-Diphenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one5,7-Diphenyl-1,3-diazatricyclo(3.3.1.13,7)decan-6-oneRefChem:107226919066-35-45,7-Diphenyl-1,3-diazaadamantan-6-one1,5-Diphenyl-3,7-diazaadmantan-9-one3,7-DIAZAADAMANTAN-9-ONE, 1,5-DIPHENYL-STK044631ZINC193202415560-46-3(1r,3r,5r,7r)-5,7-diphenyl-1,3-diazaadamantan-6-one5,7-diphenyl-1,3-diazatricyclo[3.3.1.1(3),]decan-6-one

Show more names

1,5-Diphenyl-3,7-diazaadamantan-9-one5,7-diphenyl-1,3-diazatricyclo[3.3.1.1,]decan-6-one1,3-Diazatricyclo[3.3.1.13,7]decan-6-one, 5,7-diphenyl-

5,7-diphenyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one5,7-DIPHENYL-1,3-DIAZATRICYCLO[3.3.1.1(3),?]DECAN-6-ONESMR000140290CBMicro_024115MixCom6_001139Oprea1_093218MLS000532852CHEMBL1724106

Database identifiers

CAS: 19066-35-4、5560-46-3
PubChem CID: 519632
DTXSID: DTXSID20334096
ChEMBL: CHEMBL1724106
Nikkaji: J39.187E

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 23.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 23
Formal charge: 0
Complexity: 436

Physicochemical properties

Melting point: 257 °C · 257 °C
Boiling point: 478.3 · 478.3±45.0 °C(Predicted)
Density: 1.29 · 1.29±0.1 g/cm3(Predicted)
pka: 4.69 · 4.69±0.60(Predicted)

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Compound notes

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