(8R)-2,2,32-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-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

C35H48F3N7O — CID 169313297

IUPAC(8R)-2,2,32-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-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
SMILESCC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCCCCCN2CCC(CC2)C(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1
InChIInChI=1S/C35H48F3N7O/c1-24(2)43-18-20-44(21-19-43)30-22-28-32-39-23-40-33(28)45(34(30)46)15-8-6-4-5-7-14-42-16-12-26(13-17-42)35(37,38)29-11-9-10-27(31(29)36)25(3)41-32/h9-11,22-26H,4-8,12-21H2,1-3H3,(H,39,40,41)/t25-/m1/s1
InChIKeyYXRIXGPPDHOWCN-RUZDIDTESA-N
MW639.81 g/mol
LogP6.40
Rot. Bonds2

About (8R)-2,2,32-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 169313297) has the molecular formula C35H48F3N7O and a molecular weight of 639.81 g/mol. Its IUPAC name is (8R)-2,2,32-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 CID169313297
Molecular FormulaC35H48F3N7O
Molecular Weight639.81 g/mol
Exact Mass639.39
IUPAC Name(8R)-2,2,32-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-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
SMILESCC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCCCCCN2CCC(CC2)C(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1
InChIInChI=1S/C35H48F3N7O/c1-24(2)43-18-20-44(21-19-43)30-22-28-32-39-23-40-33(28)45(34(30)46)15-8-6-4-5-7-14-42-16-12-26(13-17-42)35(37,38)29-11-9-10-27(31(29)36)25(3)41-32/h9-11,22-26H,4-8,12-21H2,1-3H3,(H,39,40,41)/t25-/m1/s1
InChIKeyYXRIXGPPDHOWCN-RUZDIDTESA-N
XLogP6.40
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8R)-2,2,32-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 169313297) is (8R)-2,2,32-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 CC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCCCCCN2CCC(CC2)C(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1.
What is the InChIKey of (8R)-2,2,32-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-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 YXRIXGPPDHOWCN-RUZDIDTESA-N. The full InChI is InChI=1S/C35H48F3N7O/c1-24(2)43-18-20-44(21-19-43)30-22-28-32-39-23-40-33(28)45(34(30)46)15-8-6-4-5-7-14-42-16-12-26(13-17-42)35(37,38)29-11-9-10-27(31(29)36)25(3)41-32/h9-11,22-26H,4-8,12-21H2,1-3H3,(H,39,40,41)/t25-/m1/s1.
What are the key properties of (8R)-2,2,32-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 639.81 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2,2,32-trifluoro-8-methyl-17-(4-propan-2-ylpiperazin-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 169313297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).