6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene

C46H23F7N4O2 — CID 123182473

About 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene

6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene (PubChem CID 123182473) has the molecular formula C46H23F7N4O2 and a molecular weight of 796.70 g/mol. Its IUPAC name is 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene.

Molecular Properties

• Compound Name: 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene
• PubChem CID: 123182473
• Molecular Formula: C46H23F7N4O2
• Molecular Weight: 796.70 g/mol
• Exact Mass: 796.17
• IUPAC Name: 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene
• SMILES: FC(F)(F)c1cc2cc(-c3cc4oc3c3cc5nc6c7ccccc7cc(C7(c8ccccc8)CC7)n6c5cc43)ccc2c2nc3cc4c(cc3n12)C(F)(F)OC4(F)F
• InChI: InChI=1S/C46H23F7N4O2/c47-44(48,49)39-16-24-14-23(10-11-27(24)42-55-34-20-31-32(21-36(34)57(39)42)46(52,53)59-45(31,50)51)28-19-37-29-18-35-33(17-30(29)40(28)58-37)54-41-26-9-5-4-6-22(26)15-38(56(35)41)43(12-13-43)25-7-2-1-3-8-25/h1-11,14-21H,12-13H2
• InChIKey: SMBBWZFUYBJGLK-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 56.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.70
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene?

The IUPAC name of 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene (CID 123182473) is 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene.

What is the SMILES notation for 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene?

The canonical SMILES for 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene is FC(F)(F)c1cc2cc(-c3cc4oc3c3cc5nc6c7ccccc7cc(C7(c8ccccc8)CC7)n6c5cc43)ccc2c2nc3cc4c(cc3n12)C(F)(F)OC4(F)F.

What is the InChIKey of 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene?

The InChIKey is SMBBWZFUYBJGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H23F7N4O2/c47-44(48,49)39-16-24-14-23(10-11-27(24)42-55-34-20-31-32(21-36(34)57(39)42)46(52,53)59-45(31,50)51)28-19-37-29-18-35-33(17-30(29)40(28)58-37)54-41-26-9-5-4-6-22(26)15-38(56(35)41)43(12-13-43)25-7-2-1-3-8-25/h1-11,14-21H,12-13H2.

What are the key properties of 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene?

6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene has a molecular weight of 796.70 g/mol, XLogP of 12.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene is sourced from PubChem (CID 123182473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).