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

C25H28N2O — CID 152781121

IUPAC(1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCC(c1ccccc1)n1c2c(c(=O)n1-c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C25H28N2O/c1-17(18-11-7-5-8-12-18)26-22-21(20-15-16-25(22,4)24(20,2)3)23(28)27(26)19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3/t17?,20-,25+/m1/s1
InChIKeyCFCLNAUISNPMEJ-SPGLARIMSA-N
MW372.51 g/mol
LogP5.42
Rot. Bonds3

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

(1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 152781121) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is (1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

Compound Name(1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
PubChem CID152781121
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name(1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCC(c1ccccc1)n1c2c(c(=O)n1-c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C25H28N2O/c1-17(18-11-7-5-8-12-18)26-22-21(20-15-16-25(22,4)24(20,2)3)23(28)27(26)19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3/t17?,20-,25+/m1/s1
InChIKeyCFCLNAUISNPMEJ-SPGLARIMSA-N
XLogP5.42
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 76653422
(1R)-4-(2-fluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 163443078
(1R,7S)-3-benzyl-4-(2-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 162241713
(1S,3S,4R)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18389885
(1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7053658
(16R)-1,5,19,19-tetramethyl-3,13-diazapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-2(15),4,6,8,10,12-hexaen-14-one
CID 90254148
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
(1S,7R)-4-(2-chlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1S,7R)-4-(2-chlorophenyl)-1,10,10-trimethyl-3-propyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 160724155
(4R)-4-hydroxy-3,3-dimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 99770501
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
(1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one
CID 124767836
benzene;bis(1,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptan-2-one)
CID 159226185

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The IUPAC name of (1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 152781121) is (1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.
What is the SMILES notation for (1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The canonical SMILES for (1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is CC(c1ccccc1)n1c2c(c(=O)n1-c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C.
What is the InChIKey of (1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The InChIKey is CFCLNAUISNPMEJ-SPGLARIMSA-N. The full InChI is InChI=1S/C25H28N2O/c1-17(18-11-7-5-8-12-18)26-22-21(20-15-16-25(22,4)24(20,2)3)23(28)27(26)19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3/t17?,20-,25+/m1/s1.
What are the key properties of (1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
(1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 372.51 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-1,10,10-trimethyl-4-phenyl-3-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 152781121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).