10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide

C30H33F3N7O4P — CID 130370723

About 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide

10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide (PubChem CID 130370723) has the molecular formula C30H33F3N7O4P and a molecular weight of 643.61 g/mol. Its IUPAC name is 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide.

Molecular Properties

• Compound Name: 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide
• PubChem CID: 130370723
• Molecular Formula: C30H33F3N7O4P
• Molecular Weight: 643.61 g/mol
• Exact Mass: 643.23
• IUPAC Name: 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide
• SMILES: CCOP1Cc2ccc(c(OC)c2)Nc2ncc(C(F)(F)F)c(n2)Nc2ccc(c(C)c2C(=O)NC)-c2cnn(c2)CCCO1
• InChI: InChI=1S/C30H33F3N7O4P/c1-5-43-45-17-19-7-9-23(25(13-19)42-4)38-29-35-15-22(30(31,32)33)27(39-29)37-24-10-8-21(18(2)26(24)28(41)34-3)20-14-36-40(16-20)11-6-12-44-45/h7-10,13-16H,5-6,11-12,17H2,1-4H3,(H,34,41)(H2,35,37,38,39)
• InChIKey: STOXJOMVLPJGFR-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 124.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.61
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide?

The IUPAC name of 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide (CID 130370723) is 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide.

What is the SMILES notation for 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide?

The canonical SMILES for 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide is CCOP1Cc2ccc(c(OC)c2)Nc2ncc(C(F)(F)F)c(n2)Nc2ccc(c(C)c2C(=O)NC)-c2cnn(c2)CCCO1.

What is the InChIKey of 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide?

The InChIKey is STOXJOMVLPJGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N7O4P/c1-5-43-45-17-19-7-9-23(25(13-19)42-4)38-29-35-15-22(30(31,32)33)27(39-29)37-24-10-8-21(18(2)26(24)28(41)34-3)20-14-36-40(16-20)11-6-12-44-45/h7-10,13-16H,5-6,11-12,17H2,1-4H3,(H,34,41)(H2,35,37,38,39).

What are the key properties of 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide?

10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide has a molecular weight of 643.61 g/mol, XLogP of 6.79, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-ethoxy-14-methoxy-N,25-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10-phosphapentacyclo[21.2.2.212,15.12,5.117,21]hentriaconta-1(25),2(31),3,12,14,17,19,21(28),23,26,29-undecaene-24-carboxamide is sourced from PubChem (CID 130370723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).