(3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C32H28FNO6 — CID 146505266

About (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505266) has the molecular formula C32H28FNO6 and a molecular weight of 541.58 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505266
• Molecular Formula: C32H28FNO6
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.19
• IUPAC Name: (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccccc1F)c1ccccc1)C2
• InChI: InChI=1S/C32H28FNO6/c1-38-28-17-16-23-19-34(26(32(36)37)18-24(23)30(28)39-20-21-10-4-2-5-11-21)31(35)29(22-12-6-3-7-13-22)40-27-15-9-8-14-25(27)33/h2-17,26,29H,18-20H2,1H3,(H,36,37)/t26-,29+/m0/s1
• InChIKey: VEVLUOYOLBIPQZ-LITSAYRRSA-N
• XLogP: 5.57
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505266) is (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccccc1F)c1ccccc1)C2.

What is the InChIKey of (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is VEVLUOYOLBIPQZ-LITSAYRRSA-N. The full InChI is InChI=1S/C32H28FNO6/c1-38-28-17-16-23-19-34(26(32(36)37)18-24(23)30(28)39-20-21-10-4-2-5-11-21)31(35)29(22-12-6-3-7-13-22)40-27-15-9-8-14-25(27)33/h2-17,26,29H,18-20H2,1H3,(H,36,37)/t26-,29+/m0/s1.

What are the key properties of (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 541.58 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2R)-2-(2-fluorophenoxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).