11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride

C24H30Cl2F3N5OS — CID 22464631

About 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride

11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride (PubChem CID 22464631) has the molecular formula C24H30Cl2F3N5OS and a molecular weight of 564.51 g/mol. Its IUPAC name is 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride.

Molecular Properties

• Compound Name: 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
• PubChem CID: 22464631
• Molecular Formula: C24H30Cl2F3N5OS
• Molecular Weight: 564.51 g/mol
• Exact Mass: 563.15
• IUPAC Name: 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
• SMILES: CN1CCc2c(sc3ncn(CCN4CCCN(c5cccc(C(F)(F)F)c5)CC4)c(=O)c23)C1.Cl.Cl
• InChI: InChI=1S/C24H28F3N5OS.2ClH/c1-29-9-6-19-20(15-29)34-22-21(19)23(33)32(16-28-22)13-11-30-7-3-8-31(12-10-30)18-5-2-4-17(14-18)24(25,26)27;;/h2,4-5,14,16H,3,6-13,15H2,1H3;2*1H
• InChIKey: AICRWKIECZYZLF-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 44.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride?

The IUPAC name of 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride (CID 22464631) is 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride.

What is the SMILES notation for 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride?

The canonical SMILES for 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride is CN1CCc2c(sc3ncn(CCN4CCCN(c5cccc(C(F)(F)F)c5)CC4)c(=O)c23)C1.Cl.Cl.

What is the InChIKey of 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride?

The InChIKey is AICRWKIECZYZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5OS.2ClH/c1-29-9-6-19-20(15-29)34-22-21(19)23(33)32(16-28-22)13-11-30-7-3-8-31(12-10-30)18-5-2-4-17(14-18)24(25,26)27;;/h2,4-5,14,16H,3,6-13,15H2,1H3;2*1H.

What are the key properties of 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride?

11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride has a molecular weight of 564.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-4-[2-[4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride is sourced from PubChem (CID 22464631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).