ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate

C26H29F2N3O4 — CID 135365740

About ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate

ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (PubChem CID 135365740) has the molecular formula C26H29F2N3O4 and a molecular weight of 485.53 g/mol. Its IUPAC name is ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
• PubChem CID: 135365740
• Molecular Formula: C26H29F2N3O4
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.21
• IUPAC Name: ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
• SMILES: CCOC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC4CC(F)(F)C4)c3nn1CC2C(C)(C)C
• InChI: InChI=1S/C26H29F2N3O4/c1-5-34-24(33)17-12-30-18(9-19(17)32)23-16-7-6-8-20(35-14-15-10-26(27,28)11-15)22(16)29-31(23)13-21(30)25(2,3)4/h6-9,12,15,21H,5,10-11,13-14H2,1-4H3
• InChIKey: AJEHACGLDRBMAG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 75.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?

The IUPAC name of ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (CID 135365740) is ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate.

What is the SMILES notation for ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?

The canonical SMILES for ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1c3cccc(OCC4CC(F)(F)C4)c3nn1CC2C(C)(C)C.

What is the InChIKey of ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?

The InChIKey is AJEHACGLDRBMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O4/c1-5-34-24(33)17-12-30-18(9-19(17)32)23-16-7-6-8-20(35-14-15-10-26(27,28)11-15)22(16)29-31(23)13-21(30)25(2,3)4/h6-9,12,15,21H,5,10-11,13-14H2,1-4H3.

What are the key properties of ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate?

ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate has a molecular weight of 485.53 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-tert-butyl-13-[(3,3-difluorocyclobutyl)methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate is sourced from PubChem (CID 135365740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).