(8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one

C35H48F3N7O2 — CID 169313365

IUPAC(8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
SMILESCC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCOCCCCN2CCC(CC2)C(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1
InChIInChI=1S/C35H48F3N7O2/c1-24(2)43-16-18-44(19-17-43)30-22-28-32-39-23-40-33(28)45(34(30)46)13-7-21-47-20-5-4-12-42-14-10-26(11-15-42)35(37,38)29-9-6-8-27(31(29)36)25(3)41-32/h6,8-9,22-26H,4-5,7,10-21H2,1-3H3,(H,39,40,41)/t25-/m1/s1
InChIKeyXROVHYUVPYYMEW-RUZDIDTESA-N
MW655.81 g/mol
LogP5.64
Rot. Bonds2

About (8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one

(8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one (PubChem CID 169313365) has the molecular formula C35H48F3N7O2 and a molecular weight of 655.81 g/mol. Its IUPAC name is (8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one.

Molecular Properties

Compound Name(8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
PubChem CID169313365
Molecular FormulaC35H48F3N7O2
Molecular Weight655.81 g/mol
Exact Mass655.38
IUPAC Name(8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one
SMILESCC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCOCCCCN2CCC(CC2)C(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1
InChIInChI=1S/C35H48F3N7O2/c1-24(2)43-16-18-44(19-17-43)30-22-28-32-39-23-40-33(28)45(34(30)46)13-7-21-47-20-5-4-12-42-14-10-26(11-15-42)35(37,38)29-9-6-8-27(31(29)36)25(3)41-32/h6,8-9,22-26H,4-5,7,10-21H2,1-3H3,(H,39,40,41)/t25-/m1/s1
InChIKeyXROVHYUVPYYMEW-RUZDIDTESA-N
XLogP5.64
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.81
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
The IUPAC name of (8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one (CID 169313365) is (8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one.
What is the SMILES notation for (8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
The canonical SMILES for (8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one is CC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCOCCCCN2CCC(CC2)C(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1.
What is the InChIKey of (8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
The InChIKey is XROVHYUVPYYMEW-RUZDIDTESA-N. The full InChI is InChI=1S/C35H48F3N7O2/c1-24(2)43-16-18-44(19-17-43)30-22-28-32-39-23-40-33(28)45(34(30)46)13-7-21-47-20-5-4-12-42-14-10-26(11-15-42)35(37,38)29-9-6-8-27(31(29)36)25(3)41-32/h6,8-9,22-26H,4-5,7,10-21H2,1-3H3,(H,39,40,41)/t25-/m1/s1.
What are the key properties of (8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one?
(8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one has a molecular weight of 655.81 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2,2,33-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-1-yl)-23-oxa-9,11,13,19,28-pentazapentacyclo[26.2.2.13,7.010,15.014,19]tritriaconta-3,5,7(33),10(15),11,13,16-heptaen-18-one is sourced from PubChem (CID 169313365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).