8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate

C26H34FN3O5 — CID 66605718

IUPAC8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate
SMILESCCOC(=O)C1CN(C2CC2)c2c(cc(F)c3c2CN(C(=O)OC(C)(C)C)CC2CCCN32)C1=O
InChIInChI=1S/C26H34FN3O5/c1-5-34-24(32)19-14-30(15-8-9-15)21-17(23(19)31)11-20(27)22-18(21)13-28(25(33)35-26(2,3)4)12-16-7-6-10-29(16)22/h11,15-16,19H,5-10,12-14H2,1-4H3
InChIKeyYGOOWJZGMRMPHB-UHFFFAOYSA-N
MW487.57 g/mol
LogP3.89
Rot. Bonds3

About 8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate

8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate (PubChem CID 66605718) has the molecular formula C26H34FN3O5 and a molecular weight of 487.57 g/mol. Its IUPAC name is 8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate
PubChem CID66605718
Molecular FormulaC26H34FN3O5
Molecular Weight487.57 g/mol
Exact Mass487.25
IUPAC Name8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate
SMILESCCOC(=O)C1CN(C2CC2)c2c(cc(F)c3c2CN(C(=O)OC(C)(C)C)CC2CCCN32)C1=O
InChIInChI=1S/C26H34FN3O5/c1-5-34-24(32)19-14-30(15-8-9-15)21-17(23(19)31)11-20(27)22-18(21)13-28(25(33)35-26(2,3)4)12-16-7-6-10-29(16)22/h11,15-16,19H,5-10,12-14H2,1-4H3
InChIKeyYGOOWJZGMRMPHB-UHFFFAOYSA-N
XLogP3.89
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate (CID 66605718) is 8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate is CCOC(=O)C1CN(C2CC2)c2c(cc(F)c3c2CN(C(=O)OC(C)(C)C)CC2CCCN32)C1=O.
What is the InChIKey of 8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate?
The InChIKey is YGOOWJZGMRMPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O5/c1-5-34-24(32)19-14-30(15-8-9-15)21-17(23(19)31)11-20(27)22-18(21)13-28(25(33)35-26(2,3)4)12-16-7-6-10-29(16)22/h11,15-16,19H,5-10,12-14H2,1-4H3.
What are the key properties of 8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate?
8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate has a molecular weight of 487.57 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 14-O-ethyl 12-cyclopropyl-18-fluoro-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,16-triene-8,14-dicarboxylate is sourced from PubChem (CID 66605718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).