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

C42H41F7N4O2 — CID 159494154

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

(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 159494154) has the molecular formula C42H41F7N4O2 and a molecular weight of 766.80 g/mol. Its IUPAC name is (1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

• Compound Name: (1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
• PubChem CID: 159494154
• Molecular Formula: C42H41F7N4O2
• Molecular Weight: 766.80 g/mol
• Exact Mass: 766.31
• IUPAC Name: (1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
• SMILES: CC1(C)[C@@H]2CC[C@@]1(C)c1[nH]n(-c3ccc(F)cc3F)c(=O)c12.CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2F)n1Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H23F5N2O.C17H18F2N2O/c1-23(2)17-9-10-24(23,3)21-20(17)22(33)32(19-8-7-16(26)12-18(19)27)31(21)13-14-5-4-6-15(11-14)25(28,29)30;1-16(2)10-6-7-17(16,3)14-13(10)15(22)21(20-14)12-5-4-9(18)8-11(12)19/h4-8,11-12,17H,9-10,13H2,1-3H3;4-5,8,10,20H,6-7H2,1-3H3/t17-,24+;10-,17+/m11/s1
• InChIKey: LYOLFQDASROPFC-UCSJALKGSA-N
• XLogP: 9.78
• TPSA: 64.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.80
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?

The IUPAC name of (1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 159494154) is (1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(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)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?

The canonical SMILES for (1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is CC1(C)[C@@H]2CC[C@@]1(C)c1[nH]n(-c3ccc(F)cc3F)c(=O)c12.CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2F)n1Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of (1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?

The InChIKey is LYOLFQDASROPFC-UCSJALKGSA-N. The full InChI is InChI=1S/C25H23F5N2O.C17H18F2N2O/c1-23(2)17-9-10-24(23,3)21-20(17)22(33)32(19-8-7-16(26)12-18(19)27)31(21)13-14-5-4-6-15(11-14)25(28,29)30;1-16(2)10-6-7-17(16,3)14-13(10)15(22)21(20-14)12-5-4-9(18)8-11(12)19/h4-8,11-12,17H,9-10,13H2,1-3H3;4-5,8,10,20H,6-7H2,1-3H3/t17-,24+;10-,17+/m11/s1.

What are the key properties of (1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?

(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 766.80 g/mol, XLogP of 9.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 159494154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).