6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]

C63H37F3N4O — CID 153278246

About 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]

6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene] (PubChem CID 153278246) has the molecular formula C63H37F3N4O and a molecular weight of 923.01 g/mol. Its IUPAC name is 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene].

Molecular Properties

• Compound Name: 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]
• PubChem CID: 153278246
• Molecular Formula: C63H37F3N4O
• Molecular Weight: 923.01 g/mol
• Exact Mass: 922.29
• IUPAC Name: 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]
• SMILES: CC1(C)c2ccccc2N(c2cccc3c2oc2c4c(ccc23)C2(c3cccnc3-c3ncccc32)c2ccc3c5c(ccc-4c25)C=C3)c2cc3c(cc21)c1ccccc1n3-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C63H37F3N4O/c1-61(2)43-12-4-6-16-50(43)70(53-33-52-42(32-48(53)61)38-10-3-5-15-49(38)69(52)37-24-22-36(23-25-37)63(64,65)66)51-17-7-11-39-40-27-29-45-56(60(40)71-59(39)51)41-26-20-34-18-19-35-21-28-44(55(41)54(34)35)62(45)46-13-8-30-67-57(46)58-47(62)14-9-31-68-58/h3-33H,1-2H3
• InChIKey: NOWGHILETZJRPC-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 47.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.01
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]?

The IUPAC name of 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene] (CID 153278246) is 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene].

What is the SMILES notation for 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]?

The canonical SMILES for 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene] is CC1(C)c2ccccc2N(c2cccc3c2oc2c4c(ccc23)C2(c3cccnc3-c3ncccc32)c2ccc3c5c(ccc-4c25)C=C3)c2cc3c(cc21)c1ccccc1n3-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]?

The InChIKey is NOWGHILETZJRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37F3N4O/c1-61(2)43-12-4-6-16-50(43)70(53-33-52-42(32-48(53)61)38-10-3-5-15-49(38)69(52)37-24-22-36(23-25-37)63(64,65)66)51-17-7-11-39-40-27-29-45-56(60(40)71-59(39)51)41-26-20-34-18-19-35-21-28-44(55(41)54(34)35)62(45)46-13-8-30-67-57(46)58-47(62)14-9-31-68-58/h3-33H,1-2H3.

What are the key properties of 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]?

6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene] has a molecular weight of 923.01 g/mol, XLogP of 16.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene] is sourced from PubChem (CID 153278246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).