Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
C26H30ClFN6O4 — CID 164840021
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C26H30ClFN6O4/c1-13(2)18-19(14(3)7-8-29-18)34-23-16-20(17(28)21(27)30-23)37-12-15-11-32(25(36)38-26(4,5)6)9-10-33(15)22(16)31-24(34)35/h7-8,13,15H,9-12H2,1-6H3/t15-/m0/s1
InChIKeyNJJFVMKYKMQGRY-HNNXBMFYSA-N
MW545.02 g/mol
LogP4.22
Rot. Bonds2
About Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (PubChem CID 164840021) has the molecular formula C26H30ClFN6O4 and a molecular weight of 545.02 g/mol. Its IUPAC name is tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate |
|---|---|
| PubChem CID | 164840021 |
| Molecular Formula | C26H30ClFN6O4 |
| Molecular Weight | 545.02 g/mol |
| Exact Mass | 544.20 |
| IUPAC Name | tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate |
| SMILES | Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@@H]1CN(C(=O)OC(C)(C)C)CCN21 |
| InChI | InChI=1S/C26H30ClFN6O4/c1-13(2)18-19(14(3)7-8-29-18)34-23-16-20(17(28)21(27)30-23)37-12-15-11-32(25(36)38-26(4,5)6)9-10-33(15)22(16)31-24(34)35/h7-8,13,15H,9-12H2,1-6H3/t15-/m0/s1 |
| InChIKey | NJJFVMKYKMQGRY-HNNXBMFYSA-N |
| XLogP | 4.22 |
| TPSA | 102.68 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 38 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 545.02 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
The IUPAC name of Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (CID 164840021) is tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.
What is the SMILES notation for Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
The canonical SMILES for Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@@H]1CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
The InChIKey is NJJFVMKYKMQGRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H30ClFN6O4/c1-13(2)18-19(14(3)7-8-29-18)34-23-16-20(17(28)21(27)30-23)37-12-15-11-32(25(36)38-26(4,5)6)9-10-33(15)22(16)31-24(34)35/h7-8,13,15H,9-12H2,1-6H3/t15-/m0/s1.
What are the key properties of Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?
Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate has a molecular weight of 545.02 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (7S)-12-chloro-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is sourced from PubChem (CID 164840021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164840021 — identifiers, structure, computed properties (public domain)
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