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

C28H28FN3O4 — CID 135365728

IUPACethyl 8-tert-butyl-3-fluoro-4-oxo-13-phenylmethoxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1cn2c(c(F)c1=O)-c1c3cccc(OCc4ccccc4)c3nn1CC2C(C)(C)C
InChIInChI=1S/C28H28FN3O4/c1-5-35-27(34)19-14-31-21(28(2,3)4)15-32-24(25(31)22(29)26(19)33)18-12-9-13-20(23(18)30-32)36-16-17-10-7-6-8-11-17/h6-14,21H,5,15-16H2,1-4H3
InChIKeyNHAVLFVTPLUCCI-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.36
Rot. Bonds5

About ethyl 8-tert-butyl-3-fluoro-4-oxo-13-phenylmethoxy-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-3-fluoro-4-oxo-13-phenylmethoxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (PubChem CID 135365728) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 8-tert-butyl-3-fluoro-4-oxo-13-phenylmethoxy-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 Nameethyl 8-tert-butyl-3-fluoro-4-oxo-13-phenylmethoxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
PubChem CID135365728
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Nameethyl 8-tert-butyl-3-fluoro-4-oxo-13-phenylmethoxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1cn2c(c(F)c1=O)-c1c3cccc(OCc4ccccc4)c3nn1CC2C(C)(C)C
InChIInChI=1S/C28H28FN3O4/c1-5-35-27(34)19-14-31-21(28(2,3)4)15-32-24(25(31)22(29)26(19)33)18-12-9-13-20(23(18)30-32)36-16-17-10-7-6-8-11-17/h6-14,21H,5,15-16H2,1-4H3
InChIKeyNHAVLFVTPLUCCI-UHFFFAOYSA-N
XLogP5.36
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-tert-butyl-3-fluoro-4-oxo-13-phenylmethoxy-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-3-fluoro-4-oxo-13-phenylmethoxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate (CID 135365728) is ethyl 8-tert-butyl-3-fluoro-4-oxo-13-phenylmethoxy-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-3-fluoro-4-oxo-13-phenylmethoxy-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-3-fluoro-4-oxo-13-phenylmethoxy-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(c(F)c1=O)-c1c3cccc(OCc4ccccc4)c3nn1CC2C(C)(C)C.
What is the InChIKey of ethyl 8-tert-butyl-3-fluoro-4-oxo-13-phenylmethoxy-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 NHAVLFVTPLUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-5-35-27(34)19-14-31-21(28(2,3)4)15-32-24(25(31)22(29)26(19)33)18-12-9-13-20(23(18)30-32)36-16-17-10-7-6-8-11-17/h6-14,21H,5,15-16H2,1-4H3.
What are the key properties of ethyl 8-tert-butyl-3-fluoro-4-oxo-13-phenylmethoxy-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-3-fluoro-4-oxo-13-phenylmethoxy-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 489.55 g/mol, XLogP of 5.36, 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-3-fluoro-4-oxo-13-phenylmethoxy-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 135365728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).