(3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C44H47ClF3N7O3Si — CID 176826825

About (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

(3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 176826825) has the molecular formula C44H47ClF3N7O3Si and a molecular weight of 842.44 g/mol. Its IUPAC name is (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

Molecular Properties

• Compound Name: (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• PubChem CID: 176826825
• Molecular Formula: C44H47ClF3N7O3Si
• Molecular Weight: 842.44 g/mol
• Exact Mass: 841.32
• IUPAC Name: (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
• SMILES: Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(Cc4cn5c(n4)CNC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C5)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1
• InChI: InChI=1S/C44H47ClF3N7O3Si/c1-28-19-30(44(46,47)48)21-37(50-28)55-39(56)20-29-23-54(41-35(45)17-12-18-36(41)52(5)42(57)40(29)55)25-31-24-53-26-32(49-22-38(53)51-31)27-58-59(43(2,3)4,33-13-8-6-9-14-33)34-15-10-7-11-16-34/h6-19,21,24,29,32,40,49H,20,22-23,25-27H2,1-5H3/t29-,32?,40+/m1/s1
• InChIKey: WIZKPBNJZICUQE-DBPNFUDGSA-N
• XLogP: 6.71
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.44
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The IUPAC name of (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 176826825) is (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

What is the SMILES notation for (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The canonical SMILES for (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(Cc4cn5c(n4)CNC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C5)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1.

What is the InChIKey of (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

The InChIKey is WIZKPBNJZICUQE-DBPNFUDGSA-N. The full InChI is InChI=1S/C44H47ClF3N7O3Si/c1-28-19-30(44(46,47)48)21-37(50-28)55-39(56)20-29-23-54(41-35(45)17-12-18-36(41)52(5)42(57)40(29)55)25-31-24-53-26-32(49-22-38(53)51-31)27-58-59(43(2,3)4,33-13-8-6-9-14-33)34-15-10-7-11-16-34/h6-19,21,24,29,32,40,49H,20,22-23,25-27H2,1-5H3/t29-,32?,40+/m1/s1.

What are the key properties of (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?

(3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 842.44 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 176826825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).