(1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

C37H41F3N2O — CID 69120630

IUPAC(1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCc1ccccc1CCC1(CCc2ccccc2C)[C@@H]2CC[C@]1(CCc1ccccc1C)c1[nH]n(CC(F)(F)F)c(=O)c12
InChIInChI=1S/C37H41F3N2O/c1-25-10-4-7-13-28(25)16-20-35(21-17-29-14-8-5-11-26(29)2)31-19-23-36(35,22-18-30-15-9-6-12-27(30)3)33-32(31)34(43)42(41-33)24-37(38,39)40/h4-15,31,41H,16-24H2,1-3H3/t31-,36-/m1/s1
InChIKeyNPJXENMTJNQLPU-RRTCDKLQSA-N
MW586.74 g/mol
LogP8.68
Rot. Bonds10

About (1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

(1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 69120630) has the molecular formula C37H41F3N2O and a molecular weight of 586.74 g/mol. Its IUPAC name is (1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

Compound Name(1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
PubChem CID69120630
Molecular FormulaC37H41F3N2O
Molecular Weight586.74 g/mol
Exact Mass586.32
IUPAC Name(1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCc1ccccc1CCC1(CCc2ccccc2C)[C@@H]2CC[C@]1(CCc1ccccc1C)c1[nH]n(CC(F)(F)F)c(=O)c12
InChIInChI=1S/C37H41F3N2O/c1-25-10-4-7-13-28(25)16-20-35(21-17-29-14-8-5-11-26(29)2)31-19-23-36(35,22-18-30-15-9-6-12-27(30)3)33-32(31)34(43)42(41-33)24-37(38,39)40/h4-15,31,41H,16-24H2,1-3H3/t31-,36-/m1/s1
InChIKeyNPJXENMTJNQLPU-RRTCDKLQSA-N
XLogP8.68
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The IUPAC name of (1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 69120630) is (1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-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-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The canonical SMILES for (1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is Cc1ccccc1CCC1(CCc2ccccc2C)[C@@H]2CC[C@]1(CCc1ccccc1C)c1[nH]n(CC(F)(F)F)c(=O)c12.
What is the InChIKey of (1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The InChIKey is NPJXENMTJNQLPU-RRTCDKLQSA-N. The full InChI is InChI=1S/C37H41F3N2O/c1-25-10-4-7-13-28(25)16-20-35(21-17-29-14-8-5-11-26(29)2)31-19-23-36(35,22-18-30-15-9-6-12-27(30)3)33-32(31)34(43)42(41-33)24-37(38,39)40/h4-15,31,41H,16-24H2,1-3H3/t31-,36-/m1/s1.
What are the key properties of (1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
(1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 586.74 g/mol, XLogP of 8.68, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-1,10,10-tris[2-(2-methylphenyl)ethyl]-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 69120630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).