2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one
C97H80F5N15O6S — CID 158432314
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)c(F)c2)cn1.Cn1cc(-c2ccc(CN3Cc4cccnc4C3=O)c(F)c2)cn1.Cn1cc(-c2cnc(CN3Cc4ccccc4C3=O)c(F)c2)cn1.Cn1ccc2ccc(-c3ccc(CN4Cc5ccccc5C4=O)c(F)c3)cc21.O=C1c2ccccc2CN1Cc1ccc(-n2cccc2)cc1F
InChIInChI=1S/C24H19FN2O.C19H15FN2O.2C18H15FN4O.C18H16FN3O2S/c1-26-11-10-16-6-7-18(13-23(16)26)17-8-9-20(22(25)12-17)15-27-14-19-4-2-3-5-21(19)24(27)28;20-18-11-16(21-9-3-4-10-21)8-7-15(18)13-22-12-14-5-1-2-6-17(14)19(22)23;1-22-9-15(8-21-22)12-4-5-13(16(19)7-12)10-23-11-14-3-2-6-20-17(14)18(23)24;1-22-9-14(8-21-22)13-6-16(19)17(20-7-13)11-23-10-12-4-2-3-5-15(12)18(23)24;1-21-10-16(9-20-21)13-6-7-14(17(19)8-13)11-22-12-15-4-2-3-5-18(15)25(22,23)24/h2-13H,14-15H2,1H3;1-11H,12-13H2;2*2-9H,10-11H2,1H3;2-10H,11-12H2,1H3
InChIKeyHBUOYASVIOVUIJ-UHFFFAOYSA-N
MW1678.86 g/mol
LogP17.40
Rot. Bonds15
About 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one
2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 158432314) has the molecular formula C97H80F5N15O6S and a molecular weight of 1678.86 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one |
|---|---|
| PubChem CID | 158432314 |
| Molecular Formula | C97H80F5N15O6S |
| Molecular Weight | 1678.86 g/mol |
| Exact Mass | 1677.61 |
| IUPAC Name | 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one |
| SMILES | Cn1cc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)c(F)c2)cn1.Cn1cc(-c2ccc(CN3Cc4cccnc4C3=O)c(F)c2)cn1.Cn1cc(-c2cnc(CN3Cc4ccccc4C3=O)c(F)c2)cn1.Cn1ccc2ccc(-c3ccc(CN4Cc5ccccc5C4=O)c(F)c3)cc21.O=C1c2ccccc2CN1Cc1ccc(-n2cccc2)cc1F |
| InChI | InChI=1S/C24H19FN2O.C19H15FN2O.2C18H15FN4O.C18H16FN3O2S/c1-26-11-10-16-6-7-18(13-23(16)26)17-8-9-20(22(25)12-17)15-27-14-19-4-2-3-5-21(19)24(27)28;20-18-11-16(21-9-3-4-10-21)8-7-15(18)13-22-12-14-5-1-2-6-17(14)19(22)23;1-22-9-15(8-21-22)12-4-5-13(16(19)7-12)10-23-11-14-3-2-6-20-17(14)18(23)24;1-22-9-14(8-21-22)13-6-16(19)17(20-7-13)11-23-10-12-4-2-3-5-15(12)18(23)24;1-21-10-16(9-20-21)13-6-7-14(17(19)8-13)11-22-12-15-4-2-3-5-18(15)25(22,23)24/h2-13H,14-15H2,1H3;1-11H,12-13H2;2*2-9H,10-11H2,1H3;2-10H,11-12H2,1H3 |
| InChIKey | HBUOYASVIOVUIJ-UHFFFAOYSA-N |
| XLogP | 17.40 |
| TPSA | 207.72 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 124 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1678.86 |
| LogP ≤ 5 | 17.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one (CID 158432314) is 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one is Cn1cc(-c2ccc(CN3Cc4ccccc4S3(=O)=O)c(F)c2)cn1.Cn1cc(-c2ccc(CN3Cc4cccnc4C3=O)c(F)c2)cn1.Cn1cc(-c2cnc(CN3Cc4ccccc4C3=O)c(F)c2)cn1.Cn1ccc2ccc(-c3ccc(CN4Cc5ccccc5C4=O)c(F)c3)cc21.O=C1c2ccccc2CN1Cc1ccc(-n2cccc2)cc1F.
What is the InChIKey of 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is HBUOYASVIOVUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O.C19H15FN2O.2C18H15FN4O.C18H16FN3O2S/c1-26-11-10-16-6-7-18(13-23(16)26)17-8-9-20(22(25)12-17)15-27-14-19-4-2-3-5-21(19)24(27)28;20-18-11-16(21-9-3-4-10-21)8-7-15(18)13-22-12-14-5-1-2-6-17(14)19(22)23;1-22-9-15(8-21-22)12-4-5-13(16(19)7-12)10-23-11-14-3-2-6-20-17(14)18(23)24;1-22-9-14(8-21-22)13-6-16(19)17(20-7-13)11-23-10-12-4-2-3-5-15(12)18(23)24;1-21-10-16(9-20-21)13-6-7-14(17(19)8-13)11-22-12-15-4-2-3-5-18(15)25(22,23)24/h2-13H,14-15H2,1H3;1-11H,12-13H2;2*2-9H,10-11H2,1H3;2-10H,11-12H2,1H3.
What are the key properties of 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one?
2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 1678.86 g/mol, XLogP of 17.40, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-1,2-benzothiazole 1,1-dioxide;6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one;2-[[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyrrol-1-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 158432314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158432314 — identifiers, structure, computed properties (public domain)
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