[(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate

C54H73BrN8O4S2Si2 — CID 158609189

About [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate

[(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate (PubChem CID 158609189) has the molecular formula C54H73BrN8O4S2Si2 and a molecular weight of 1098.44 g/mol. Its IUPAC name is [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate
• PubChem CID: 158609189
• Molecular Formula: C54H73BrN8O4S2Si2
• Molecular Weight: 1098.44 g/mol
• Exact Mass: 1096.39
• IUPAC Name: [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc([C@@H]2SC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc3c2c(-c2ccccn2)nn3C)c(C)c1.Cc1cc(Br)ccc1[C@@H]1SC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc2c1c(-c1ccccn1)nn2C
• InChI: InChI=1S/C28H38N4O3SSi.C26H35BrN4OSSi/c1-18-15-19(27(33)34-6)12-13-21(18)25-23-24(22-11-9-10-14-29-22)31-32(5)26(23)30-20(17-36-25)16-35-37(7,8)28(2,3)4;1-17-14-18(27)11-12-20(17)24-22-23(21-10-8-9-13-28-21)30-31(5)25(22)29-19(16-33-24)15-32-34(6,7)26(2,3)4/h9-15,20,25,30H,16-17H2,1-8H3;8-14,19,24,29H,15-16H2,1-7H3/t20-,25+;19-,24+/m11/s1
• InChIKey: HWPQRKBXXPYUIK-OEWBSXPMSA-N
• XLogP: 13.41
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.44
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate?

The IUPAC name of [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate (CID 158609189) is [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate.

What is the SMILES notation for [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate?

The canonical SMILES for [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate is COC(=O)c1ccc([C@@H]2SC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc3c2c(-c2ccccn2)nn3C)c(C)c1.Cc1cc(Br)ccc1[C@@H]1SC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc2c1c(-c1ccccn1)nn2C.

What is the InChIKey of [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate?

The InChIKey is HWPQRKBXXPYUIK-OEWBSXPMSA-N. The full InChI is InChI=1S/C28H38N4O3SSi.C26H35BrN4OSSi/c1-18-15-19(27(33)34-6)12-13-21(18)25-23-24(22-11-9-10-14-29-22)31-32(5)26(23)30-20(17-36-25)16-35-37(7,8)28(2,3)4;1-17-14-18(27)11-12-20(17)24-22-23(21-10-8-9-13-28-21)30-31(5)25(22)29-19(16-33-24)15-32-34(6,7)26(2,3)4/h9-15,20,25,30H,16-17H2,1-8H3;8-14,19,24,29H,15-16H2,1-7H3/t20-,25+;19-,24+/m11/s1.

What are the key properties of [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate?

[(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate has a molecular weight of 1098.44 g/mol, XLogP of 13.41, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane;methyl 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylbenzoate is sourced from PubChem (CID 158609189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).