(9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one

C35H48F3N7O2 — CID 169313180

IUPAC(9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one
SMILESCC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCOCCCCN2CCC(CC2)CC(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1
InChIInChI=1S/C35H48F3N7O2/c1-24(2)43-14-16-44(17-15-43)30-21-28-32-39-23-40-33(28)45(34(30)46)18-20-47-19-5-4-11-42-12-9-26(10-13-42)22-35(37,38)29-8-6-7-27(31(29)36)25(3)41-32/h6-8,21,23-26H,4-5,9-20,22H2,1-3H3,(H,39,40,41)/t25-/m1/s1
InChIKeyGHLJUXZPQGYKAB-RUZDIDTESA-N
MW655.81 g/mol
LogP5.64
Rot. Bonds2

About (9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one

(9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one (PubChem CID 169313180) has the molecular formula C35H48F3N7O2 and a molecular weight of 655.81 g/mol. Its IUPAC name is (9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one.

Molecular Properties

Compound Name(9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one
PubChem CID169313180
Molecular FormulaC35H48F3N7O2
Molecular Weight655.81 g/mol
Exact Mass655.38
IUPAC Name(9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one
SMILESCC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCOCCCCN2CCC(CC2)CC(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1
InChIInChI=1S/C35H48F3N7O2/c1-24(2)43-14-16-44(17-15-43)30-21-28-32-39-23-40-33(28)45(34(30)46)18-20-47-19-5-4-11-42-12-9-26(10-13-42)22-35(37,38)29-8-6-7-27(31(29)36)25(3)41-32/h6-8,21,23-26H,4-5,9-20,22H2,1-3H3,(H,39,40,41)/t25-/m1/s1
InChIKeyGHLJUXZPQGYKAB-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 (9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
The IUPAC name of (9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one (CID 169313180) is (9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one.
What is the SMILES notation for (9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
The canonical SMILES for (9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one is CC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCOCCCCN2CCC(CC2)CC(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1.
What is the InChIKey of (9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
The InChIKey is GHLJUXZPQGYKAB-RUZDIDTESA-N. The full InChI is InChI=1S/C35H48F3N7O2/c1-24(2)43-14-16-44(17-15-43)30-21-28-32-39-23-40-33(28)45(34(30)46)18-20-47-19-5-4-11-42-12-9-26(10-13-42)22-35(37,38)29-8-6-7-27(31(29)36)25(3)41-32/h6-8,21,23-26H,4-5,9-20,22H2,1-3H3,(H,39,40,41)/t25-/m1/s1.
What are the key properties of (9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one?
(9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-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 (9R)-3,3,33-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-23-oxa-10,12,14,20,28-pentazapentacyclo[26.2.2.14,8.011,16.015,20]tritriaconta-4,6,8(33),11(16),12,14,17-heptaen-19-one is sourced from PubChem (CID 169313180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).