(1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C26H30FN3O5Si — CID 140897388

About (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 140897388) has the molecular formula C26H30FN3O5Si and a molecular weight of 511.63 g/mol. Its IUPAC name is (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 140897388
• Molecular Formula: C26H30FN3O5Si
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.19
• IUPAC Name: (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: COCc1ccc2c(c1)CCN(C(=O)Cc1cc(=O)[nH]o1)[C@H]2C(=O)Nc1ccc([Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C26H30FN3O5Si/c1-34-15-16-5-7-20-17(11-16)9-10-30(24(32)14-19-13-23(31)29-35-19)25(20)26(33)28-18-6-8-22(21(27)12-18)36(2,3)4/h5-8,11-13,25H,9-10,14-15H2,1-4H3,(H,28,33)(H,29,31)/t25-/m1/s1
• InChIKey: XCVYYLDWXCJURT-RUZDIDTESA-N
• XLogP: 3.11
• TPSA: 104.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 140897388) is (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is COCc1ccc2c(c1)CCN(C(=O)Cc1cc(=O)[nH]o1)[C@H]2C(=O)Nc1ccc([Si](C)(C)C)c(F)c1.

What is the InChIKey of (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is XCVYYLDWXCJURT-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30FN3O5Si/c1-34-15-16-5-7-20-17(11-16)9-10-30(24(32)14-19-13-23(31)29-35-19)25(20)26(33)28-18-6-8-22(21(27)12-18)36(2,3)4/h5-8,11-13,25H,9-10,14-15H2,1-4H3,(H,28,33)(H,29,31)/t25-/m1/s1.

What are the key properties of (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?

(1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 140897388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).