(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

C32H41F3N4O2 — CID 160772503

IUPAC(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCn1[nH]c(=O)c2c1[C@]1(C)CC[C@H]2C1(C)C.Cn1c2c(c(=O)n1Cc1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C20H23F3N2O.C12H18N2O/c1-18(2)14-9-10-19(18,3)16-15(14)17(26)25(24(16)4)11-12-7-5-6-8-13(12)20(21,22)23;1-11(2)7-5-6-12(11,3)9-8(7)10(15)13-14(9)4/h5-8,14H,9-11H2,1-4H3;7H,5-6H2,1-4H3,(H,13,15)/t14-,19+;7-,12+/m11/s1
InChIKeyRZMSKZCOKCVTPW-RCSNPHPMSA-N
MW570.70 g/mol
LogP6.32
Rot. Bonds2

About (1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 160772503) has the molecular formula C32H41F3N4O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is (1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

Compound Name(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
PubChem CID160772503
Molecular FormulaC32H41F3N4O2
Molecular Weight570.70 g/mol
Exact Mass570.32
IUPAC Name(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCn1[nH]c(=O)c2c1[C@]1(C)CC[C@H]2C1(C)C.Cn1c2c(c(=O)n1Cc1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C20H23F3N2O.C12H18N2O/c1-18(2)14-9-10-19(18,3)16-15(14)17(26)25(24(16)4)11-12-7-5-6-8-13(12)20(21,22)23;1-11(2)7-5-6-12(11,3)9-8(7)10(15)13-14(9)4/h5-8,14H,9-11H2,1-4H3;7H,5-6H2,1-4H3,(H,13,15)/t14-,19+;7-,12+/m11/s1
InChIKeyRZMSKZCOKCVTPW-RCSNPHPMSA-N
XLogP6.32
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The IUPAC name of (1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 160772503) is (1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.
What is the SMILES notation for (1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The canonical SMILES for (1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is Cn1[nH]c(=O)c2c1[C@]1(C)CC[C@H]2C1(C)C.Cn1c2c(c(=O)n1Cc1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C)C1(C)C.
What is the InChIKey of (1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The InChIKey is RZMSKZCOKCVTPW-RCSNPHPMSA-N. The full InChI is InChI=1S/C20H23F3N2O.C12H18N2O/c1-18(2)14-9-10-19(18,3)16-15(14)17(26)25(24(16)4)11-12-7-5-6-8-13(12)20(21,22)23;1-11(2)7-5-6-12(11,3)9-8(7)10(15)13-14(9)4/h5-8,14H,9-11H2,1-4H3;7H,5-6H2,1-4H3,(H,13,15)/t14-,19+;7-,12+/m11/s1.
What are the key properties of (1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
(1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 570.70 g/mol, XLogP of 6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-1,3,10,10-tetramethyl-4-[[2-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 160772503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).