1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
C82H99Cl4F7N4O8 — CID 158130580
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
SMILESCC1CC(CCC(=O)c2cc(CCO)n3cccc(Cl)c23)CC(F)(F)C1.COCCc1cc(C(=O)CCC2(O)CCCCCC2)c2c(Cl)cccn12.O=C(CCC1CCC(F)(F)CC1)c1cc(C2CCOCC2)n2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cc(CCF)n2cccc(Cl)c12
InChIInChI=1S/C22H26ClF2NO2.C21H28ClNO3.C20H24ClF2NO2.C19H21ClF3NO/c23-18-2-1-11-26-19(16-7-12-28-13-8-16)14-17(21(18)26)20(27)4-3-15-5-9-22(24,25)10-6-15;1-26-14-9-16-15-17(20-18(22)7-6-13-23(16)20)19(24)8-12-21(25)10-4-2-3-5-11-21;1-13-9-14(12-20(22,23)11-13)4-5-18(26)16-10-15(6-8-25)24-7-2-3-17(21)19(16)24;20-16-2-1-11-24-14(7-10-21)12-15(18(16)24)17(25)4-3-13-5-8-19(22,23)9-6-13/h1-2,11,14-16H,3-10,12-13H2;6-7,13,15,25H,2-5,8-12,14H2,1H3;2-3,7,10,13-14,25H,4-6,8-9,11-12H2,1H3;1-2,11-13H,3-10H2
InChIKeyFSSMQFQTDJWRRH-UHFFFAOYSA-N
MW1543.51 g/mol
LogP22.16
Rot. Bonds24
About 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (PubChem CID 158130580) has the molecular formula C82H99Cl4F7N4O8 and a molecular weight of 1543.51 g/mol. Its IUPAC name is 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.
Molecular Properties
| Compound Name | 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one |
|---|---|
| PubChem CID | 158130580 |
| Molecular Formula | C82H99Cl4F7N4O8 |
| Molecular Weight | 1543.51 g/mol |
| Exact Mass | 1540.61 |
| IUPAC Name | 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one |
| SMILES | CC1CC(CCC(=O)c2cc(CCO)n3cccc(Cl)c23)CC(F)(F)C1.COCCc1cc(C(=O)CCC2(O)CCCCCC2)c2c(Cl)cccn12.O=C(CCC1CCC(F)(F)CC1)c1cc(C2CCOCC2)n2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cc(CCF)n2cccc(Cl)c12 |
| InChI | InChI=1S/C22H26ClF2NO2.C21H28ClNO3.C20H24ClF2NO2.C19H21ClF3NO/c23-18-2-1-11-26-19(16-7-12-28-13-8-16)14-17(21(18)26)20(27)4-3-15-5-9-22(24,25)10-6-15;1-26-14-9-16-15-17(20-18(22)7-6-13-23(16)20)19(24)8-12-21(25)10-4-2-3-5-11-21;1-13-9-14(12-20(22,23)11-13)4-5-18(26)16-10-15(6-8-25)24-7-2-3-17(21)19(16)24;20-16-2-1-11-24-14(7-10-21)12-15(18(16)24)17(25)4-3-13-5-8-19(22,23)9-6-13/h1-2,11,14-16H,3-10,12-13H2;6-7,13,15,25H,2-5,8-12,14H2,1H3;2-3,7,10,13-14,25H,4-6,8-9,11-12H2,1H3;1-2,11-13H,3-10H2 |
| InChIKey | FSSMQFQTDJWRRH-UHFFFAOYSA-N |
| XLogP | 22.16 |
| TPSA | 144.84 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1543.51 |
| LogP ≤ 5 | 22.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The IUPAC name of 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (CID 158130580) is 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.
What is the SMILES notation for 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The canonical SMILES for 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is CC1CC(CCC(=O)c2cc(CCO)n3cccc(Cl)c23)CC(F)(F)C1.COCCc1cc(C(=O)CCC2(O)CCCCCC2)c2c(Cl)cccn12.O=C(CCC1CCC(F)(F)CC1)c1cc(C2CCOCC2)n2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cc(CCF)n2cccc(Cl)c12.
What is the InChIKey of 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The InChIKey is FSSMQFQTDJWRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2NO2.C21H28ClNO3.C20H24ClF2NO2.C19H21ClF3NO/c23-18-2-1-11-26-19(16-7-12-28-13-8-16)14-17(21(18)26)20(27)4-3-15-5-9-22(24,25)10-6-15;1-26-14-9-16-15-17(20-18(22)7-6-13-23(16)20)19(24)8-12-21(25)10-4-2-3-5-11-21;1-13-9-14(12-20(22,23)11-13)4-5-18(26)16-10-15(6-8-25)24-7-2-3-17(21)19(16)24;20-16-2-1-11-24-14(7-10-21)12-15(18(16)24)17(25)4-3-13-5-8-19(22,23)9-6-13/h1-2,11,14-16H,3-10,12-13H2;6-7,13,15,25H,2-5,8-12,14H2,1H3;2-3,7,10,13-14,25H,4-6,8-9,11-12H2,1H3;1-2,11-13H,3-10H2.
What are the key properties of 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one has a molecular weight of 1543.51 g/mol, XLogP of 22.16, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-3-(2-fluoroethyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxycycloheptyl)propan-1-one;1-[8-chloro-3-(oxan-4-yl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is sourced from PubChem (CID 158130580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158130580 — identifiers, structure, computed properties (public domain)
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