(10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one

C33H44F3N7O — CID 169313354

IUPAC(10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCN(C)CC2)c(=O)n3CCCCCN2CCC(CC2)CCC(F)(F)c2cccc1c2F
InChIInChI=1S/C33H44F3N7O/c1-23-25-7-6-8-27(29(25)34)33(35,36)12-9-24-10-15-41(16-11-24)13-4-3-5-14-43-31-26(30(39-23)37-22-38-31)21-28(32(43)44)42-19-17-40(2)18-20-42/h6-8,21-24H,3-5,9-20H2,1-2H3,(H,37,38,39)/t23-/m1/s1
InChIKeyYKLITMXFTJZLLR-HSZRJFAPSA-N
MW611.76 g/mol
LogP5.62
Rot. Bonds1

About (10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one

(10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one (PubChem CID 169313354) has the molecular formula C33H44F3N7O and a molecular weight of 611.76 g/mol. Its IUPAC name is (10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one.

Molecular Properties

Compound Name(10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one
PubChem CID169313354
Molecular FormulaC33H44F3N7O
Molecular Weight611.76 g/mol
Exact Mass611.36
IUPAC Name(10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one
SMILESC[C@H]1Nc2ncnc3c2cc(N2CCN(C)CC2)c(=O)n3CCCCCN2CCC(CC2)CCC(F)(F)c2cccc1c2F
InChIInChI=1S/C33H44F3N7O/c1-23-25-7-6-8-27(29(25)34)33(35,36)12-9-24-10-15-41(16-11-24)13-4-3-5-14-43-31-26(30(39-23)37-22-38-31)21-28(32(43)44)42-19-17-40(2)18-20-42/h6-8,21-24H,3-5,9-20H2,1-2H3,(H,37,38,39)/t23-/m1/s1
InChIKeyYKLITMXFTJZLLR-HSZRJFAPSA-N
XLogP5.62
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one?
The IUPAC name of (10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one (CID 169313354) is (10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one.
What is the SMILES notation for (10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one?
The canonical SMILES for (10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one is C[C@H]1Nc2ncnc3c2cc(N2CCN(C)CC2)c(=O)n3CCCCCN2CCC(CC2)CCC(F)(F)c2cccc1c2F.
What is the InChIKey of (10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one?
The InChIKey is YKLITMXFTJZLLR-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H44F3N7O/c1-23-25-7-6-8-27(29(25)34)33(35,36)12-9-24-10-15-41(16-11-24)13-4-3-5-14-43-31-26(30(39-23)37-22-38-31)21-28(32(43)44)42-19-17-40(2)18-20-42/h6-8,21-24H,3-5,9-20H2,1-2H3,(H,37,38,39)/t23-/m1/s1.
What are the key properties of (10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one?
(10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one has a molecular weight of 611.76 g/mol, XLogP of 5.62, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-4,4,32-trifluoro-10-methyl-19-(4-methylpiperazin-1-yl)-11,13,15,21,27-pentazapentacyclo[25.2.2.15,9.012,17.016,21]dotriaconta-5,7,9(32),12(17),13,15,18-heptaen-20-one is sourced from PubChem (CID 169313354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).