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

C30H29F2NO6 — CID 146505412

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

2-[2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505412) has the molecular formula C30H29F2NO6 and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-[2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 146505412
• Molecular Formula: C30H29F2NO6
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.20
• IUPAC Name: 2-[2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(OC1CC(F)(F)C1)c1ccccc1)C2
• InChI: InChI=1S/C30H29F2NO6/c1-37-25-13-12-21-17-33(24(29(35)36)14-23(21)27(25)38-18-19-8-4-2-5-9-19)28(34)26(20-10-6-3-7-11-20)39-22-15-30(31,32)16-22/h2-13,22,24,26H,14-18H2,1H3,(H,35,36)
• InChIKey: QRJVQJUUYANSGI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505412) is 2-[2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for 2-[2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(OC1CC(F)(F)C1)c1ccccc1)C2.

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

The InChIKey is QRJVQJUUYANSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO6/c1-37-25-13-12-21-17-33(24(29(35)36)14-23(21)27(25)38-18-19-8-4-2-5-9-19)28(34)26(20-10-6-3-7-11-20)39-22-15-30(31,32)16-22/h2-13,22,24,26H,14-18H2,1H3,(H,35,36).

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

2-[2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 537.56 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).