Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
C28H32ClFN4O6 — CID 168820551
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3c(N4CCOC5(CC5)C4)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C28H32ClFN4O6/c1-27(2,3)40-26(37)32-9-10-34-16(13-32)14-38-23-20(25(34)36)24(33-11-12-39-28(15-33)7-8-28)31-22(21(23)29)19-17(30)5-4-6-18(19)35/h4-6,16,35H,7-15H2,1-3H3/t16-/m1/s1
InChIKeyKWEPSPGKFWQKDD-MRXNPFEDSA-N
MW575.04 g/mol
LogP4.07
Rot. Bonds2
About Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (PubChem CID 168820551) has the molecular formula C28H32ClFN4O6 and a molecular weight of 575.04 g/mol. Its IUPAC name is tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate |
|---|---|
| PubChem CID | 168820551 |
| Molecular Formula | C28H32ClFN4O6 |
| Molecular Weight | 575.04 g/mol |
| Exact Mass | 574.20 |
| IUPAC Name | tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate |
| SMILES | CC(C)(C)OC(=O)N1CCN2C(=O)c3c(N4CCOC5(CC5)C4)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1 |
| InChI | InChI=1S/C28H32ClFN4O6/c1-27(2,3)40-26(37)32-9-10-34-16(13-32)14-38-23-20(25(34)36)24(33-11-12-39-28(15-33)7-8-28)31-22(21(23)29)19-17(30)5-4-6-18(19)35/h4-6,16,35H,7-15H2,1-3H3/t16-/m1/s1 |
| InChIKey | KWEPSPGKFWQKDD-MRXNPFEDSA-N |
| XLogP | 4.07 |
| TPSA | 104.67 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 575.04 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The IUPAC name of Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (CID 168820551) is tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.
What is the SMILES notation for Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The canonical SMILES for Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)c3c(N4CCOC5(CC5)C4)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The InChIKey is KWEPSPGKFWQKDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H32ClFN4O6/c1-27(2,3)40-26(37)32-9-10-34-16(13-32)14-38-23-20(25(34)36)24(33-11-12-39-28(15-33)7-8-28)31-22(21(23)29)19-17(30)5-4-6-18(19)35/h4-6,16,35H,7-15H2,1-3H3/t16-/m1/s1.
What are the key properties of Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate has a molecular weight of 575.04 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is sourced from PubChem (CID 168820551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 168820551 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.