Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide
C96H99BrClF8N8NaO14 — CID 158844856
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide
SMILESCCOC(=O)c1cc2cccn2c(C(C)O)c1C.CCOC(=O)c1cc2cccn2c(C(C)OCc2c(F)cccc2F)c1C.Cc1c(C(=O)O)cc2cccn2c1C(C)OCc1c(F)cccc1F.Cc1cc(C)c(CNC(=O)c2cc3cccn3c(C(C)OCc3c(F)cccc3F)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.Fc1cccc(F)c1CBr.[Na+].[OH-]
InChIInChI=1S/C27H27F2N3O3.C21H21F2NO3.C19H17F2NO3.C14H17NO3.C8H11ClN2O.C7H5BrF2.Na.H2O/c1-15-11-16(2)31-27(34)21(15)13-30-26(33)20-12-19-7-6-10-32(19)25(17(20)3)18(4)35-14-22-23(28)8-5-9-24(22)29;1-4-26-21(25)16-11-15-7-6-10-24(15)20(13(16)2)14(3)27-12-17-18(22)8-5-9-19(17)23;1-11-14(19(23)24)9-13-5-4-8-22(13)18(11)12(2)25-10-15-16(20)6-3-7-17(15)21;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;8-4-5-6(9)2-1-3-7(5)10;;/h5-12,18H,13-14H2,1-4H3,(H,30,33)(H,31,34);5-11,14H,4,12H2,1-3H3;3-9,12H,10H2,1-2H3,(H,23,24);5-8,10,16H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);1-3H,4H2;;1H2/q;;;;;;+1;/p-1
InChIKeyIYRRFOVBCKXEJM-UHFFFAOYSA-M
MW1879.22 g/mol
LogP17.92
Rot. Bonds24
About Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide
Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide (PubChem CID 158844856) has the molecular formula C96H99BrClF8N8NaO14 and a molecular weight of 1879.22 g/mol. Its IUPAC name is sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide.
Molecular Properties
| Compound Name | Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide |
|---|---|
| PubChem CID | 158844856 |
| Molecular Formula | C96H99BrClF8N8NaO14 |
| Molecular Weight | 1879.22 g/mol |
| Exact Mass | 1876.59 |
| IUPAC Name | sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide |
| SMILES | CCOC(=O)c1cc2cccn2c(C(C)O)c1C.CCOC(=O)c1cc2cccn2c(C(C)OCc2c(F)cccc2F)c1C.Cc1c(C(=O)O)cc2cccn2c1C(C)OCc1c(F)cccc1F.Cc1cc(C)c(CNC(=O)c2cc3cccn3c(C(C)OCc3c(F)cccc3F)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.Fc1cccc(F)c1CBr.[Na+].[OH-] |
| InChI | InChI=1S/C27H27F2N3O3.C21H21F2NO3.C19H17F2NO3.C14H17NO3.C8H11ClN2O.C7H5BrF2.Na.H2O/c1-15-11-16(2)31-27(34)21(15)13-30-26(33)20-12-19-7-6-10-32(19)25(17(20)3)18(4)35-14-22-23(28)8-5-9-24(22)29;1-4-26-21(25)16-11-15-7-6-10-24(15)20(13(16)2)14(3)27-12-17-18(22)8-5-9-19(17)23;1-11-14(19(23)24)9-13-5-4-8-22(13)18(11)12(2)25-10-15-16(20)6-3-7-17(15)21;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;8-4-5-6(9)2-1-3-7(5)10;;/h5-12,18H,13-14H2,1-4H3,(H,30,33)(H,31,34);5-11,14H,4,12H2,1-3H3;3-9,12H,10H2,1-2H3,(H,23,24);5-8,10,16H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);1-3H,4H2;;1H2/q;;;;;;+1;/p-1 |
| InChIKey | IYRRFOVBCKXEJM-UHFFFAOYSA-M |
| XLogP | 17.92 |
| TPSA | 292.31 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 129 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1879.22 |
| LogP ≤ 5 | 17.92 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide?
The IUPAC name of Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide (CID 158844856) is sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide.
What is the SMILES notation for Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide?
The canonical SMILES for Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide is CCOC(=O)c1cc2cccn2c(C(C)O)c1C.CCOC(=O)c1cc2cccn2c(C(C)OCc2c(F)cccc2F)c1C.Cc1c(C(=O)O)cc2cccn2c1C(C)OCc1c(F)cccc1F.Cc1cc(C)c(CNC(=O)c2cc3cccn3c(C(C)OCc3c(F)cccc3F)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.Fc1cccc(F)c1CBr.[Na+].[OH-].
What is the InChIKey of Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide?
The InChIKey is IYRRFOVBCKXEJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27F2N3O3.C21H21F2NO3.C19H17F2NO3.C14H17NO3.C8H11ClN2O.C7H5BrF2.Na.H2O/c1-15-11-16(2)31-27(34)21(15)13-30-26(33)20-12-19-7-6-10-32(19)25(17(20)3)18(4)35-14-22-23(28)8-5-9-24(22)29;1-4-26-21(25)16-11-15-7-6-10-24(15)20(13(16)2)14(3)27-12-17-18(22)8-5-9-19(17)23;1-11-14(19(23)24)9-13-5-4-8-22(13)18(11)12(2)25-10-15-16(20)6-3-7-17(15)21;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;8-4-5-6(9)2-1-3-7(5)10;;/h5-12,18H,13-14H2,1-4H3,(H,30,33)(H,31,34);5-11,14H,4,12H2,1-3H3;3-9,12H,10H2,1-2H3,(H,23,24);5-8,10,16H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);1-3H,4H2;;1H2/q;;;;;;+1;/p-1.
What are the key properties of Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide?
Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide has a molecular weight of 1879.22 g/mol, XLogP of 17.92, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;2-(bromomethyl)-1,3-difluorobenzene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylic acid;ethyl 5-[1-[(2,6-difluorophenyl)methoxy]ethyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;hydroxide is sourced from PubChem (CID 158844856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158844856 — identifiers, structure, computed properties (public domain)
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