(1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid

C24H23F2NO4 — CID 168754322

About (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid

(1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid (PubChem CID 168754322) has the molecular formula C24H23F2NO4 and a molecular weight of 427.45 g/mol. Its IUPAC name is (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid
• PubChem CID: 168754322
• Molecular Formula: C24H23F2NO4
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.16
• IUPAC Name: (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid
• SMILES: CC(C)c1nc(OC2CC[C@H](C(=O)O)C2)c2c(F)c(O)ccc2c1-c1ccc(F)cc1
• InChI: InChI=1S/C24H23F2NO4/c1-12(2)22-19(13-3-6-15(25)7-4-13)17-9-10-18(28)21(26)20(17)23(27-22)31-16-8-5-14(11-16)24(29)30/h3-4,6-7,9-10,12,14,16,28H,5,8,11H2,1-2H3,(H,29,30)/t14-,16?/m0/s1
• InChIKey: OVQOYYGKPKPMCP-LBAUFKAWSA-N
• XLogP: 5.64
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid?

The IUPAC name of (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid (CID 168754322) is (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid.

What is the SMILES notation for (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid?

The canonical SMILES for (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid is CC(C)c1nc(OC2CC[C@H](C(=O)O)C2)c2c(F)c(O)ccc2c1-c1ccc(F)cc1.

What is the InChIKey of (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid?

The InChIKey is OVQOYYGKPKPMCP-LBAUFKAWSA-N. The full InChI is InChI=1S/C24H23F2NO4/c1-12(2)22-19(13-3-6-15(25)7-4-13)17-9-10-18(28)21(26)20(17)23(27-22)31-16-8-5-14(11-16)24(29)30/h3-4,6-7,9-10,12,14,16,28H,5,8,11H2,1-2H3,(H,29,30)/t14-,16?/m0/s1.

What are the key properties of (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid?

(1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid has a molecular weight of 427.45 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 168754322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).