7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C115H49F15N6O20 — CID 161254851

About 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 161254851) has the molecular formula C115H49F15N6O20 and a molecular weight of 2119.65 g/mol. Its IUPAC name is 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 161254851
• Molecular Formula: C115H49F15N6O20
• Molecular Weight: 2119.65 g/mol
• Exact Mass: 2118.28
• IUPAC Name: 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CC1(F)Oc2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3ccc4c(c3)OC(F)(F)O4)C7=O)cc2O1.O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccc(OC(F)(F)F)cc1)c64)C(=O)N(c1ccc(OC(F)(F)F)cc1)C5=O.O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1cccc(OC(F)(F)F)c1)c64)C(=O)N(c1cccc(OC(F)(F)F)c1)C5=O
• InChI: InChI=1S/C39H17F3N2O8.2C38H16F6N2O6/c1-38(40)49-26-12-2-16(14-28(26)50-38)43-34(45)22-8-4-18-20-6-10-24-33-25(11-7-21(31(20)33)19-5-9-23(35(43)46)32(22)30(18)19)37(48)44(36(24)47)17-3-13-27-29(15-17)52-39(41,42)51-27;39-37(40,41)51-19-5-1-17(2-6-19)45-33(47)25-13-9-21-23-11-15-27-32-28(16-12-24(30(23)32)22-10-14-26(34(45)48)31(25)29(21)22)36(50)46(35(27)49)18-3-7-20(8-4-18)52-38(42,43)44;39-37(40,41)51-19-5-1-3-17(15-19)45-33(47)25-11-7-21-23-9-13-27-32-28(14-10-24(30(23)32)22-8-12-26(34(45)48)31(25)29(21)22)36(50)46(35(27)49)18-4-2-6-20(16-18)52-38(42,43)44/h2-15H,1H3;2*1-16H
• InChIKey: VBTPZDPNGKQUIL-UHFFFAOYSA-N
• XLogP: 26.35
• TPSA: 298.12 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2119.65
LogP ≤ 5	26.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 161254851) is 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CC1(F)Oc2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3ccc4c(c3)OC(F)(F)O4)C7=O)cc2O1.O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccc(OC(F)(F)F)cc1)c64)C(=O)N(c1ccc(OC(F)(F)F)cc1)C5=O.O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1cccc(OC(F)(F)F)c1)c64)C(=O)N(c1cccc(OC(F)(F)F)c1)C5=O.

What is the InChIKey of 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is VBTPZDPNGKQUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H17F3N2O8.2C38H16F6N2O6/c1-38(40)49-26-12-2-16(14-28(26)50-38)43-34(45)22-8-4-18-20-6-10-24-33-25(11-7-21(31(20)33)19-5-9-23(35(43)46)32(22)30(18)19)37(48)44(36(24)47)17-3-13-27-29(15-17)52-39(41,42)51-27;39-37(40,41)51-19-5-1-17(2-6-19)45-33(47)25-13-9-21-23-11-15-27-32-28(16-12-24(30(23)32)22-10-14-26(34(45)48)31(25)29(21)22)36(50)46(35(27)49)18-3-7-20(8-4-18)52-38(42,43)44;39-37(40,41)51-19-5-1-3-17(15-19)45-33(47)25-11-7-21-23-9-13-27-32-28(14-10-24(30(23)32)22-8-12-26(34(45)48)31(25)29(21)22)36(50)46(35(27)49)18-4-2-6-20(16-18)52-38(42,43)44/h2-15H,1H3;2*1-16H.

What are the key properties of 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 2119.65 g/mol, XLogP of 26.35, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7,18-bis[4-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(2,2-difluoro-1,3-benzodioxol-5-yl)-18-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 161254851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).