(8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one

C37H50F3N7O2 — CID 169313592

IUPAC(8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCN(C4CCOCC4)CC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C37H50F3N7O2/c1-26-29-8-7-9-31(33(29)38)37(39,40)27-10-16-44(17-11-27)14-5-3-2-4-6-15-47-35-30(34(43-26)41-25-42-35)24-32(36(47)48)46-20-18-45(19-21-46)28-12-22-49-23-13-28/h7-9,24-28H,2-6,10-23H2,1H3,(H,41,42,43)/t26-/m1/s1
InChIKeyKUZLDTLUTGMSBT-AREMUKBSSA-N
MW681.85 g/mol
LogP6.17
Rot. Bonds2

About (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one

(8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one (PubChem CID 169313592) has the molecular formula C37H50F3N7O2 and a molecular weight of 681.85 g/mol. Its IUPAC name is (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one.

Molecular Properties

Compound Name(8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one
PubChem CID169313592
Molecular FormulaC37H50F3N7O2
Molecular Weight681.85 g/mol
Exact Mass681.40
IUPAC Name(8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCN(C4CCOCC4)CC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C37H50F3N7O2/c1-26-29-8-7-9-31(33(29)38)37(39,40)27-10-16-44(17-11-27)14-5-3-2-4-6-15-47-35-30(34(43-26)41-25-42-35)24-32(36(47)48)46-20-18-45(19-21-46)28-12-22-49-23-13-28/h7-9,24-28H,2-6,10-23H2,1H3,(H,41,42,43)/t26-/m1/s1
InChIKeyKUZLDTLUTGMSBT-AREMUKBSSA-N
XLogP6.17
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.85
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one?
The IUPAC name of (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one (CID 169313592) is (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one.
What is the SMILES notation for (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one?
The canonical SMILES for (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one is C[C@H]1Nc2ncnc3c2cc(N2CCN(C4CCOCC4)CC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F.
What is the InChIKey of (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one?
The InChIKey is KUZLDTLUTGMSBT-AREMUKBSSA-N. The full InChI is InChI=1S/C37H50F3N7O2/c1-26-29-8-7-9-31(33(29)38)37(39,40)27-10-16-44(17-11-27)14-5-3-2-4-6-15-47-35-30(34(43-26)41-25-42-35)24-32(36(47)48)46-20-18-45(19-21-46)28-12-22-49-23-13-28/h7-9,24-28H,2-6,10-23H2,1H3,(H,41,42,43)/t26-/m1/s1.
What are the key properties of (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one?
(8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one has a molecular weight of 681.85 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxan-4-yl)piperazin-1-yl]-9,11,13,19,27-pentazapentacyclo[25.2.2.13,7.010,15.014,19]dotriaconta-3,5,7(32),10(15),11,13,16-heptaen-18-one is sourced from PubChem (CID 169313592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).