Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
C30H34FN3O5 — CID 157081257
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)c5c(c4)CCO5)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C30H34FN3O5/c1-16-7-8-22-24(33(16)30(37)38-3)9-10-25-26(22)32-29(34(25)21-6-4-5-18(14-21)17(2)35)27(36)20-13-19-11-12-39-28(19)23(31)15-20/h9-10,13,15-16,18,21,27,36H,4-8,11-12,14H2,1-3H3/t16-,18+,21+,27-/m0/s1
InChIKeySLPLQBGALDOQHO-ZYYWKPNUSA-N
MW535.62 g/mol
LogP5.42
Rot. Bonds4
About Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 157081257) has the molecular formula C30H34FN3O5 and a molecular weight of 535.62 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
Molecular Properties
| Compound Name | Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate |
|---|---|
| PubChem CID | 157081257 |
| Molecular Formula | C30H34FN3O5 |
| Molecular Weight | 535.62 g/mol |
| Exact Mass | 535.25 |
| IUPAC Name | methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate |
| SMILES | COC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)c5c(c4)CCO5)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C |
| InChI | InChI=1S/C30H34FN3O5/c1-16-7-8-22-24(33(16)30(37)38-3)9-10-25-26(22)32-29(34(25)21-6-4-5-18(14-21)17(2)35)27(36)20-13-19-11-12-39-28(19)23(31)15-20/h9-10,13,15-16,18,21,27,36H,4-8,11-12,14H2,1-3H3/t16-,18+,21+,27-/m0/s1 |
| InChIKey | SLPLQBGALDOQHO-ZYYWKPNUSA-N |
| XLogP | 5.42 |
| TPSA | 93.89 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 39 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 535.62 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 157081257) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@@H](O)c4cc(F)c5c(c4)CCO5)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.
What is the InChIKey of Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is SLPLQBGALDOQHO-ZYYWKPNUSA-N. The full InChI is InChI=1S/C30H34FN3O5/c1-16-7-8-22-24(33(16)30(37)38-3)9-10-25-26(22)32-29(34(25)21-6-4-5-18(14-21)17(2)35)27(36)20-13-19-11-12-39-28(19)23(31)15-20/h9-10,13,15-16,18,21,27,36H,4-8,11-12,14H2,1-3H3/t16-,18+,21+,27-/m0/s1.
What are the key properties of Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 157081257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157081257 — identifiers, structure, computed properties (public domain)
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