About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 5277145) has the molecular formula C26H27ClFNO5
and a molecular weight of 487.96 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.
Molecular Properties
| Compound Name | 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid |
|---|
| PubChem CID | 5277145 |
|---|
| Molecular Formula | C26H27ClFNO5 |
|---|
| Molecular Weight | 487.96 g/mol |
|---|
| Exact Mass | 487.16 |
|---|
| IUPAC Name | 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid |
|---|
| SMILES | COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C1CCCCC1 |
|---|
| InChI | InChI=1S/C26H27ClFNO5/c1-34-23-12-21-18(11-17(23)10-16-8-5-9-20(27)24(16)28)25(31)19(26(32)33)13-29(21)22(14-30)15-6-3-2-4-7-15/h5,8-9,11-13,15,22,30H,2-4,6-7,10,14H2,1H3,(H,32,33)/t22-/m1/s1 |
|---|
| InChIKey | YCXPLDJNCNAIOP-JOCHJYFZSA-N |
|---|
| XLogP | 5.21 |
|---|
| TPSA | 88.76 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 487.96 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 5277145) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C1CCCCC1.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YCXPLDJNCNAIOP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27ClFNO5/c1-34-23-12-21-18(11-17(23)10-16-8-5-9-20(27)24(16)28)25(31)19(26(32)33)13-29(21)22(14-30)15-6-3-2-4-7-15/h5,8-9,11-13,15,22,30H,2-4,6-7,10,14H2,1H3,(H,32,33)/t22-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 487.96 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5277145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).