(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one
C29H25Cl2FN4O5 — CID 151115375
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one
SMILESCc1nnc(C(CO)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)o1
InChIInChI=1S/C29H25Cl2FN4O5/c1-16-34-35-26(41-16)23(14-37)17-10-22-25(24(32)11-17)29(40-15-28(39)8-9-28,18-2-4-19(30)5-3-18)36(27(22)38)13-21-7-6-20(31)12-33-21/h2-7,10-12,23,37,39H,8-9,13-15H2,1H3/t23?,29-/m1/s1
InChIKeyMRAOMEGTFFLEMW-GJQLDDCUSA-N
MW599.45 g/mol
LogP4.74
Rot. Bonds9
About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one (PubChem CID 151115375) has the molecular formula C29H25Cl2FN4O5 and a molecular weight of 599.45 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one.
Molecular Properties
| Compound Name | (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one |
|---|---|
| PubChem CID | 151115375 |
| Molecular Formula | C29H25Cl2FN4O5 |
| Molecular Weight | 599.45 g/mol |
| Exact Mass | 598.12 |
| IUPAC Name | (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one |
| SMILES | Cc1nnc(C(CO)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)o1 |
| InChI | InChI=1S/C29H25Cl2FN4O5/c1-16-34-35-26(41-16)23(14-37)17-10-22-25(24(32)11-17)29(40-15-28(39)8-9-28,18-2-4-19(30)5-3-18)36(27(22)38)13-21-7-6-20(31)12-33-21/h2-7,10-12,23,37,39H,8-9,13-15H2,1H3/t23?,29-/m1/s1 |
| InChIKey | MRAOMEGTFFLEMW-GJQLDDCUSA-N |
| XLogP | 4.74 |
| TPSA | 121.81 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 41 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 599.45 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one (CID 151115375) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one is Cc1nnc(C(CO)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)o1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one?
The InChIKey is MRAOMEGTFFLEMW-GJQLDDCUSA-N. The full InChI is InChI=1S/C29H25Cl2FN4O5/c1-16-34-35-26(41-16)23(14-37)17-10-22-25(24(32)11-17)29(40-15-28(39)8-9-28,18-2-4-19(30)5-3-18)36(27(22)38)13-21-7-6-20(31)12-33-21/h2-7,10-12,23,37,39H,8-9,13-15H2,1H3/t23?,29-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one has a molecular weight of 599.45 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[2-hydroxy-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]isoindol-1-one is sourced from PubChem (CID 151115375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 151115375 — identifiers, structure, computed properties (public domain)
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