10-ethoxy-14-methoxy-N,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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

C29H32F3N8O4P — CID 130370883

About 10-ethoxy-14-methoxy-N,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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 130370883) has the molecular formula C29H32F3N8O4P and a molecular weight of 644.60 g/mol. Its IUPAC name is 10-ethoxy-14-methoxy-N,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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: 130370883
• Molecular Formula: C29H32F3N8O4P
• Molecular Weight: 644.60 g/mol
• Exact Mass: 644.22
• IUPAC Name: 10-ethoxy-14-methoxy-N,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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(nc2C(=O)NC)-c2cn(nc2C)CCCO1
• InChI: InChI=1S/C29H32F3N8O4P/c1-5-43-45-16-18-7-8-22(24(13-18)42-4)37-28-34-14-20(29(30,31)32)26(38-28)36-23-10-9-21(35-25(23)27(41)33-3)19-15-40(39-17(19)2)11-6-12-44-45/h7-10,13-15H,5-6,11-12,16H2,1-4H3,(H,33,41)(H2,34,36,37,38)
• InChIKey: NDGZSFQBPXLQGW-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 137.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.60
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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 130370883) is 10-ethoxy-14-methoxy-N,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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(nc2C(=O)NC)-c2cn(nc2C)CCCO1.

What is the InChIKey of 10-ethoxy-14-methoxy-N,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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 NDGZSFQBPXLQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N8O4P/c1-5-43-45-16-18-7-8-22(24(13-18)42-4)37-28-34-14-20(29(30,31)32)26(38-28)36-23-10-9-21(35-25(23)27(41)33-3)19-15-40(39-17(19)2)11-6-12-44-45/h7-10,13-15H,5-6,11-12,16H2,1-4H3,(H,33,41)(H2,34,36,37,38).

What are the key properties of 10-ethoxy-14-methoxy-N,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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 644.60 g/mol, XLogP of 6.19, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-ethoxy-14-methoxy-N,3-dimethyl-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,25,28-heptaza-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 130370883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).