(2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide
C82H108ClF3N18O12 — CID 158213960
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide
SMILESCC(C)(NC(=O)C1CNCCCO1)c1noc2c(F)cccc12.Cc1cccc2c(C(C)(C)NC(=O)C3CNCCOC3)noc12.Cn1nc(C(C)(C)NC(=O)C2CNCCOC2)c2cccc(F)c21.Cn1nc(C(C)(C)NC(=O)[C@@H]2CNCCO2)c2cccc(Cl)c21.Cn1nc(C(C)(C)NC(=O)[C@@H]2CNCCO2)c2cccc(F)c21
InChIInChI=1S/C17H23FN4O2.C17H23N3O3.C16H21ClN4O2.C16H21FN4O2.C16H20FN3O3/c1-17(2,20-16(23)11-9-19-7-8-24-10-11)15-12-5-4-6-13(18)14(12)22(3)21-15;1-11-5-4-6-13-14(11)23-20-15(13)17(2,3)19-16(21)12-9-18-7-8-22-10-12;2*1-16(2,19-15(22)12-9-18-7-8-23-12)14-10-5-4-6-11(17)13(10)21(3)20-14;1-16(2,19-15(21)12-9-18-7-4-8-22-12)14-10-5-3-6-11(17)13(10)23-20-14/h4-6,11,19H,7-10H2,1-3H3,(H,20,23);4-6,12,18H,7-10H2,1-3H3,(H,19,21);2*4-6,12,18H,7-9H2,1-3H3,(H,19,22);3,5-6,12,18H,4,7-9H2,1-2H3,(H,19,21)/t;;2*12-;/m..00./s1
InChIKeyGCKKJFPTCFIYMQ-JDMWKVRNSA-N
MW1630.33 g/mol
LogP7.34
Rot. Bonds15
About (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide
(2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide (PubChem CID 158213960) has the molecular formula C82H108ClF3N18O12 and a molecular weight of 1630.33 g/mol. Its IUPAC name is (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide |
|---|---|
| PubChem CID | 158213960 |
| Molecular Formula | C82H108ClF3N18O12 |
| Molecular Weight | 1630.33 g/mol |
| Exact Mass | 1628.80 |
| IUPAC Name | (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide |
| SMILES | CC(C)(NC(=O)C1CNCCCO1)c1noc2c(F)cccc12.Cc1cccc2c(C(C)(C)NC(=O)C3CNCCOC3)noc12.Cn1nc(C(C)(C)NC(=O)C2CNCCOC2)c2cccc(F)c21.Cn1nc(C(C)(C)NC(=O)[C@@H]2CNCCO2)c2cccc(Cl)c21.Cn1nc(C(C)(C)NC(=O)[C@@H]2CNCCO2)c2cccc(F)c21 |
| InChI | InChI=1S/C17H23FN4O2.C17H23N3O3.C16H21ClN4O2.C16H21FN4O2.C16H20FN3O3/c1-17(2,20-16(23)11-9-19-7-8-24-10-11)15-12-5-4-6-13(18)14(12)22(3)21-15;1-11-5-4-6-13-14(11)23-20-15(13)17(2,3)19-16(21)12-9-18-7-8-22-10-12;2*1-16(2,19-15(22)12-9-18-7-8-23-12)14-10-5-4-6-11(17)13(10)21(3)20-14;1-16(2,19-15(21)12-9-18-7-4-8-22-12)14-10-5-3-6-11(17)13(10)23-20-14/h4-6,11,19H,7-10H2,1-3H3,(H,20,23);4-6,12,18H,7-10H2,1-3H3,(H,19,21);2*4-6,12,18H,7-9H2,1-3H3,(H,19,22);3,5-6,12,18H,4,7-9H2,1-2H3,(H,19,21)/t;;2*12-;/m..00./s1 |
| InChIKey | GCKKJFPTCFIYMQ-JDMWKVRNSA-N |
| XLogP | 7.34 |
| TPSA | 357.32 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 116 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1630.33 |
| LogP ≤ 5 | 7.34 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
The IUPAC name of (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide (CID 158213960) is (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide.
What is the SMILES notation for (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
The canonical SMILES for (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide is CC(C)(NC(=O)C1CNCCCO1)c1noc2c(F)cccc12.Cc1cccc2c(C(C)(C)NC(=O)C3CNCCOC3)noc12.Cn1nc(C(C)(C)NC(=O)C2CNCCOC2)c2cccc(F)c21.Cn1nc(C(C)(C)NC(=O)[C@@H]2CNCCO2)c2cccc(Cl)c21.Cn1nc(C(C)(C)NC(=O)[C@@H]2CNCCO2)c2cccc(F)c21.
What is the InChIKey of (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
The InChIKey is GCKKJFPTCFIYMQ-JDMWKVRNSA-N. The full InChI is InChI=1S/C17H23FN4O2.C17H23N3O3.C16H21ClN4O2.C16H21FN4O2.C16H20FN3O3/c1-17(2,20-16(23)11-9-19-7-8-24-10-11)15-12-5-4-6-13(18)14(12)22(3)21-15;1-11-5-4-6-13-14(11)23-20-15(13)17(2,3)19-16(21)12-9-18-7-8-22-10-12;2*1-16(2,19-15(22)12-9-18-7-8-23-12)14-10-5-4-6-11(17)13(10)21(3)20-14;1-16(2,19-15(21)12-9-18-7-4-8-22-12)14-10-5-3-6-11(17)13(10)23-20-14/h4-6,11,19H,7-10H2,1-3H3,(H,20,23);4-6,12,18H,7-10H2,1-3H3,(H,19,21);2*4-6,12,18H,7-9H2,1-3H3,(H,19,22);3,5-6,12,18H,4,7-9H2,1-2H3,(H,19,21)/t;;2*12-;/m..00./s1.
What are the key properties of (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide?
(2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide has a molecular weight of 1630.33 g/mol, XLogP of 7.34, 15 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(7-chloro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-2-carboxamide;(2S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]morpholine-2-carboxamide;N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide;N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 158213960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158213960 — identifiers, structure, computed properties (public domain)
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