(8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxetan-3-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

C35H46F3N7O2 — CID 169313636

IUPAC(8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxetan-3-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(C4COC4)CC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C35H46F3N7O2/c1-24-27-8-7-9-29(31(27)36)35(37,38)25-10-14-42(15-11-25)12-5-3-2-4-6-13-45-33-28(32(41-24)39-23-40-33)20-30(34(45)46)44-18-16-43(17-19-44)26-21-47-22-26/h7-9,20,23-26H,2-6,10-19,21-22H2,1H3,(H,39,40,41)/t24-/m1/s1
InChIKeyBTZPRJHPJVAPSL-XMMPIXPASA-N
MW653.79 g/mol
LogP5.39
Rot. Bonds2

About (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxetan-3-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-(oxetan-3-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 169313636) has the molecular formula C35H46F3N7O2 and a molecular weight of 653.79 g/mol. Its IUPAC name is (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxetan-3-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-(oxetan-3-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 CID169313636
Molecular FormulaC35H46F3N7O2
Molecular Weight653.79 g/mol
Exact Mass653.37
IUPAC Name(8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxetan-3-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(C4COC4)CC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F
InChIInChI=1S/C35H46F3N7O2/c1-24-27-8-7-9-29(31(27)36)35(37,38)25-10-14-42(15-11-25)12-5-3-2-4-6-13-45-33-28(32(41-24)39-23-40-33)20-30(34(45)46)44-18-16-43(17-19-44)26-21-47-22-26/h7-9,20,23-26H,2-6,10-19,21-22H2,1H3,(H,39,40,41)/t24-/m1/s1
InChIKeyBTZPRJHPJVAPSL-XMMPIXPASA-N
XLogP5.39
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxetan-3-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-(oxetan-3-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-(oxetan-3-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 169313636) is (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxetan-3-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-(oxetan-3-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-(oxetan-3-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(C4COC4)CC2)c(=O)n3CCCCCCCN2CCC(CC2)C(F)(F)c2cccc1c2F.
What is the InChIKey of (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxetan-3-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 BTZPRJHPJVAPSL-XMMPIXPASA-N. The full InChI is InChI=1S/C35H46F3N7O2/c1-24-27-8-7-9-29(31(27)36)35(37,38)25-10-14-42(15-11-25)12-5-3-2-4-6-13-45-33-28(32(41-24)39-23-40-33)20-30(34(45)46)44-18-16-43(17-19-44)26-21-47-22-26/h7-9,20,23-26H,2-6,10-19,21-22H2,1H3,(H,39,40,41)/t24-/m1/s1.
What are the key properties of (8R)-2,2,32-trifluoro-8-methyl-17-[4-(oxetan-3-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-(oxetan-3-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 653.79 g/mol, XLogP of 5.39, 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-(oxetan-3-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 169313636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).