(9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one

C35H48F3N7O — CID 169313307

IUPAC(9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one
SMILESCC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCCCCN2CCC(CC2)CC(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1
InChIInChI=1S/C35H48F3N7O/c1-24(2)43-17-19-44(20-18-43)30-21-28-32-39-23-40-33(28)45(34(30)46)14-7-5-4-6-13-42-15-11-26(12-16-42)22-35(37,38)29-10-8-9-27(31(29)36)25(3)41-32/h8-10,21,23-26H,4-7,11-20,22H2,1-3H3,(H,39,40,41)/t25-/m1/s1
InChIKeyDDTSTRVHFMNSDK-RUZDIDTESA-N
MW639.81 g/mol
LogP6.40
Rot. Bonds2

About (9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one

(9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one (PubChem CID 169313307) has the molecular formula C35H48F3N7O and a molecular weight of 639.81 g/mol. Its IUPAC name is (9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one.

Molecular Properties

Compound Name(9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one
PubChem CID169313307
Molecular FormulaC35H48F3N7O
Molecular Weight639.81 g/mol
Exact Mass639.39
IUPAC Name(9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one
SMILESCC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCCCCN2CCC(CC2)CC(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1
InChIInChI=1S/C35H48F3N7O/c1-24(2)43-17-19-44(20-18-43)30-21-28-32-39-23-40-33(28)45(34(30)46)14-7-5-4-6-13-42-15-11-26(12-16-42)22-35(37,38)29-10-8-9-27(31(29)36)25(3)41-32/h8-10,21,23-26H,4-7,11-20,22H2,1-3H3,(H,39,40,41)/t25-/m1/s1
InChIKeyDDTSTRVHFMNSDK-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 (9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one?
The IUPAC name of (9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one (CID 169313307) is (9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one.
What is the SMILES notation for (9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one?
The canonical SMILES for (9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one is CC(C)N1CCN(c2cc3c4ncnc3n(c2=O)CCCCCCN2CCC(CC2)CC(F)(F)c2cccc(c2F)[C@@H](C)N4)CC1.
What is the InChIKey of (9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one?
The InChIKey is DDTSTRVHFMNSDK-RUZDIDTESA-N. The full InChI is InChI=1S/C35H48F3N7O/c1-24(2)43-17-19-44(20-18-43)30-21-28-32-39-23-40-33(28)45(34(30)46)14-7-5-4-6-13-42-15-11-26(12-16-42)22-35(37,38)29-10-8-9-27(31(29)36)25(3)41-32/h8-10,21,23-26H,4-7,11-20,22H2,1-3H3,(H,39,40,41)/t25-/m1/s1.
What are the key properties of (9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one?
(9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-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 (9R)-3,3,32-trifluoro-9-methyl-18-(4-propan-2-ylpiperazin-1-yl)-10,12,14,20,27-pentazapentacyclo[25.2.2.14,8.011,16.015,20]dotriaconta-4,6,8(32),11(16),12,14,17-heptaen-19-one is sourced from PubChem (CID 169313307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).