10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one

C25H26F3N7O3 — CID 51352013

About 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one

10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one (PubChem CID 51352013) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one.

Molecular Properties

• Compound Name: 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one
• PubChem CID: 51352013
• Molecular Formula: C25H26F3N7O3
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.20
• IUPAC Name: 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one
• SMILES: O=C1c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCN2CCN1CC2
• InChI: InChI=1S/C25H26F3N7O3/c26-25(27,28)16-38-24-32-22-29-15-17-1-7-20(8-2-17)37-14-13-34-9-11-35(12-10-34)21(36)18-3-5-19(6-4-18)30-23(31-22)33-24/h1-8H,9-16H2,(H2,29,30,31,32,33)
• InChIKey: GCBREYRGIZUNGX-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one?

The IUPAC name of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one (CID 51352013) is 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one.

What is the SMILES notation for 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one?

The canonical SMILES for 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one is O=C1c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCN2CCN1CC2.

What is the InChIKey of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one?

The InChIKey is GCBREYRGIZUNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c26-25(27,28)16-38-24-32-22-29-15-17-1-7-20(8-2-17)37-14-13-34-9-11-35(12-10-34)21(36)18-3-5-19(6-4-18)30-23(31-22)33-24/h1-8H,9-16H2,(H2,29,30,31,32,33).

What are the key properties of 10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one?

10-(2,2,2-trifluoroethoxy)-19-oxa-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one has a molecular weight of 529.52 g/mol, XLogP of 3.32, 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-1,7,9,11,13,22,29-heptazapentacyclo[20.2.2.23,6.215,18.18,12]hentriaconta-3(31),4,6(30),8,10,12(29),15,17,27-nonaen-2-one is sourced from PubChem (CID 51352013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).