methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate

C27H28F3N5O5 — CID 67475713

About methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate

methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate (PubChem CID 67475713) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate
• PubChem CID: 67475713
• Molecular Formula: C27H28F3N5O5
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.20
• IUPAC Name: methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate
• SMILES: COC(=O)c1ccc2cc1OCCC=CCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
• InChI: InChI=1S/C27H28F3N5O5/c1-37-23(36)21-12-9-19-15-22(21)39-14-6-4-2-3-5-13-38-20-10-7-18(8-11-20)16-31-24-33-25(32-19)35-26(34-24)40-17-27(28,29)30/h2,4,7-12,15H,3,5-6,13-14,16-17H2,1H3,(H2,31,32,33,34,35)
• InChIKey: LCVWDMQCNJNXJQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 116.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate?

The IUPAC name of methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate (CID 67475713) is methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate.

What is the SMILES notation for methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate?

The canonical SMILES for methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate is COC(=O)c1ccc2cc1OCCC=CCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2.

What is the InChIKey of methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate?

The InChIKey is LCVWDMQCNJNXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c1-37-23(36)21-12-9-19-15-22(21)39-14-6-4-2-3-5-13-38-20-10-7-18(8-11-20)16-31-24-33-25(32-19)35-26(34-24)40-17-27(28,29)30/h2,4,7-12,15H,3,5-6,13-14,16-17H2,1H3,(H2,31,32,33,34,35).

What are the key properties of methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate?

methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate has a molecular weight of 559.55 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate is sourced from PubChem (CID 67475713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).