tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate

C31H38F2N2O5Si — CID 131735728

About tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate

tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate (PubChem CID 131735728) has the molecular formula C31H38F2N2O5Si and a molecular weight of 584.74 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate
• PubChem CID: 131735728
• Molecular Formula: C31H38F2N2O5Si
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.25
• IUPAC Name: tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate
• SMILES: COc1ccc2c(c1)CCN(C(=O)C1CC(=CC(=O)OC(C)(C)C)C1)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C31H38F2N2O5Si/c1-31(2,3)40-26(36)14-18-12-20(13-18)30(38)35-11-10-19-15-22(39-4)8-9-23(19)27(35)29(37)34-21-16-24(32)28(25(33)17-21)41(5,6)7/h8-9,14-17,20,27H,10-13H2,1-7H3,(H,34,37)/b18-14-/t20?,27-/m1/s1
• InChIKey: XWQZQMHQCFUIRQ-HLBCTVKISA-N
• XLogP: 5.26
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate?

The IUPAC name of tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate (CID 131735728) is tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate.

What is the SMILES notation for tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate?

The canonical SMILES for tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate is COc1ccc2c(c1)CCN(C(=O)C1CC(=CC(=O)OC(C)(C)C)C1)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1.

What is the InChIKey of tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate?

The InChIKey is XWQZQMHQCFUIRQ-HLBCTVKISA-N. The full InChI is InChI=1S/C31H38F2N2O5Si/c1-31(2,3)40-26(36)14-18-12-20(13-18)30(38)35-11-10-19-15-22(39-4)8-9-23(19)27(35)29(37)34-21-16-24(32)28(25(33)17-21)41(5,6)7/h8-9,14-17,20,27H,10-13H2,1-7H3,(H,34,37)/b18-14-/t20?,27-/m1/s1.

What are the key properties of tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate?

tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate has a molecular weight of 584.74 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate is sourced from PubChem (CID 131735728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).