10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one

C30H30F4N7O5P — CID 76518292

About 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one

10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one (PubChem CID 76518292) has the molecular formula C30H30F4N7O5P and a molecular weight of 675.58 g/mol. Its IUPAC name is 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one.

Molecular Properties

• Compound Name: 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one
• PubChem CID: 76518292
• Molecular Formula: C30H30F4N7O5P
• Molecular Weight: 675.58 g/mol
• Exact Mass: 675.20
• IUPAC Name: 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one
• SMILES: CCOP1(=O)Cc2ccc(c(OC)c2)Nc2ncc(C(F)(F)F)c(n2)Nc2cc(F)c(c3c2C(=O)N(C)C3)-c2cnn(c2)CCCO1
• InChI: InChI=1S/C30H30F4N7O5P/c1-4-45-47(43)16-17-6-7-22(24(10-17)44-3)38-29-35-13-20(30(32,33)34)27(39-29)37-23-11-21(31)25(19-15-40(2)28(42)26(19)23)18-12-36-41(14-18)8-5-9-46-47/h6-7,10-14H,4-5,8-9,15-16H2,1-3H3,(H2,35,37,38,39)
• InChIKey: KXVHTZSQOVGHKK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.58
LogP ≤ 5	6.73
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 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one?

The IUPAC name of 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one (CID 76518292) is 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one.

What is the SMILES notation for 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one?

The canonical SMILES for 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one is CCOP1(=O)Cc2ccc(c(OC)c2)Nc2ncc(C(F)(F)F)c(n2)Nc2cc(F)c(c3c2C(=O)N(C)C3)-c2cnn(c2)CCCO1.

What is the InChIKey of 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one?

The InChIKey is KXVHTZSQOVGHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N7O5P/c1-4-45-47(43)16-17-6-7-22(24(10-17)44-3)38-29-35-13-20(30(32,33)34)27(39-29)37-23-11-21(31)25(19-15-40(2)28(42)26(19)23)18-12-36-41(14-18)8-5-9-46-47/h6-7,10-14H,4-5,8-9,15-16H2,1-3H3,(H2,35,37,38,39).

What are the key properties of 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one?

10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one has a molecular weight of 675.58 g/mol, XLogP of 6.73, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-ethoxy-29-fluoro-14-methoxy-26-methyl-10-oxo-20-(trifluoromethyl)-9-oxa-4,5,16,18,22,26,31-heptaza-10λ5-phosphahexacyclo[21.5.2.212,15.12,5.117,21.024,28]tetratriaconta-1(29),2(34),3,12,14,17,19,21(31),23(30),24(28),32-undecaen-25-one is sourced from PubChem (CID 76518292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).