10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one

C27H30F3N7O3 — CID 51352052

IUPAC10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one
SMILESO=C1c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCCN2CCN1CC2
InChIInChI=1S/C27H30F3N7O3/c28-27(29,30)18-40-26-34-24-31-17-19-3-9-22(10-4-19)39-16-2-1-11-36-12-14-37(15-13-36)23(38)20-5-7-21(8-6-20)32-25(33-24)35-26/h3-10H,1-2,11-18H2,(H2,31,32,33,34,35)
InChIKeyQDWJKCRHUHEZJM-UHFFFAOYSA-N
MW557.58 g/mol
LogP4.10
Rot. Bonds2

About 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one

10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one (PubChem CID 51352052) has the molecular formula C27H30F3N7O3 and a molecular weight of 557.58 g/mol. Its IUPAC name is 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one.

Molecular Properties

Compound Name10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one
PubChem CID51352052
Molecular FormulaC27H30F3N7O3
Molecular Weight557.58 g/mol
Exact Mass557.24
IUPAC Name10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one
SMILESO=C1c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCCN2CCN1CC2
InChIInChI=1S/C27H30F3N7O3/c28-27(29,30)18-40-26-34-24-31-17-19-3-9-22(10-4-19)39-16-2-1-11-36-12-14-37(15-13-36)23(38)20-5-7-21(8-6-20)32-25(33-24)35-26/h3-10H,1-2,11-18H2,(H2,31,32,33,34,35)
InChIKeyQDWJKCRHUHEZJM-UHFFFAOYSA-N
XLogP4.10
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one?
The IUPAC name of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one (CID 51352052) is 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one.
What is the SMILES notation for 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one?
The canonical SMILES for 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one is O=C1c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCCN2CCN1CC2.
What is the InChIKey of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one?
The InChIKey is QDWJKCRHUHEZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O3/c28-27(29,30)18-40-26-34-24-31-17-19-3-9-22(10-4-19)39-16-2-1-11-36-12-14-37(15-13-36)23(38)20-5-7-21(8-6-20)32-25(33-24)35-26/h3-10H,1-2,11-18H2,(H2,31,32,33,34,35).
What are the key properties of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one?
10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one has a molecular weight of 557.58 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,24,31-heptazapentacyclo[22.2.2.23,6.215,18.18,12]tritriaconta-3(33),4,6(32),8,10,12(31),15,17,29-nonaen-2-one is sourced from PubChem (CID 51352052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).