4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H30FN3O5 — CID 57393115

About 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 57393115) has the molecular formula C30H30FN3O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 57393115
• Molecular Formula: C30H30FN3O5
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.22
• IUPAC Name: 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4nccc5ccccc45)oc3c2)CC1
• InChI: InChI=1S/C30H30FN3O5/c31-21-15-22(17-38-23-8-6-20(7-9-23)30(36)37)34(16-21)27(35)14-18-5-10-25-26(13-18)39-29(33-25)28-24-4-2-1-3-19(24)11-12-32-28/h1-5,10-13,20-23H,6-9,14-17H2,(H,36,37)/t20?,21-,22-,23?/m0/s1
• InChIKey: WNQUVFMTQYTVDH-NULCOVKLSA-N
• XLogP: 5.18
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 57393115) is 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc3nc(-c4nccc5ccccc45)oc3c2)CC1.

What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

The InChIKey is WNQUVFMTQYTVDH-NULCOVKLSA-N. The full InChI is InChI=1S/C30H30FN3O5/c31-21-15-22(17-38-23-8-6-20(7-9-23)30(36)37)34(16-21)27(35)14-18-5-10-25-26(13-18)39-29(33-25)28-24-4-2-1-3-19(24)11-12-32-28/h1-5,10-13,20-23H,6-9,14-17H2,(H,36,37)/t20?,21-,22-,23?/m0/s1.

What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?

4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 531.58 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-4-fluoro-1-[2-(2-isoquinolin-1-yl-1,3-benzoxazol-6-yl)acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57393115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).