(10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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

C30H33F3N7O5P — CID 140618218

About (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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

(10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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 140618218) has the molecular formula C30H33F3N7O5P and a molecular weight of 659.61 g/mol. Its IUPAC name is (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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: (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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: 140618218
• Molecular Formula: C30H33F3N7O5P
• Molecular Weight: 659.61 g/mol
• Exact Mass: 659.22
• IUPAC Name: (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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: CCO[P@]1(=O)Cc2ccc(c(OC)c2)Nc2ncc(C(F)(F)F)c(n2)Nc2ccc(cc2C(=O)N(C)C)-c2cnn(c2)CCCO1
• InChI: InChI=1S/C30H33F3N7O5P/c1-5-44-46(42)18-19-7-9-25(26(13-19)43-4)37-29-34-16-23(30(31,32)33)27(38-29)36-24-10-8-20(14-22(24)28(41)39(2)3)21-15-35-40(17-21)11-6-12-45-46/h7-10,13-17H,5-6,11-12,18H2,1-4H3,(H2,34,36,37,38)/t46-/m1/s1
• InChIKey: RJTUJJSGGUXCES-YACUFSJGSA-N
• XLogP: 6.71
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.61
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
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 (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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 (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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 140618218) is (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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 (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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 (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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 CCO[P@]1(=O)Cc2ccc(c(OC)c2)Nc2ncc(C(F)(F)F)c(n2)Nc2ccc(cc2C(=O)N(C)C)-c2cnn(c2)CCCO1.

What is the InChIKey of (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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 RJTUJJSGGUXCES-YACUFSJGSA-N. The full InChI is InChI=1S/C30H33F3N7O5P/c1-5-44-46(42)18-19-7-9-25(26(13-19)43-4)37-29-34-16-23(30(31,32)33)27(38-29)36-24-10-8-20(14-22(24)28(41)39(2)3)21-15-35-40(17-21)11-6-12-45-46/h7-10,13-17H,5-6,11-12,18H2,1-4H3,(H2,34,36,37,38)/t46-/m1/s1.

What are the key properties of (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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?

(10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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 659.61 g/mol, XLogP of 6.71, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-10-ethoxy-14-methoxy-N,N-dimethyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,28-hexaza-10λ5-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 140618218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).