(3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one

C36H56F2N5O4Si2+ — CID 158590151

About (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one

(3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one (PubChem CID 158590151) has the molecular formula C36H56F2N5O4Si2+ and a molecular weight of 717.04 g/mol. Its IUPAC name is (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one.

Molecular Properties

• Compound Name: (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one
• PubChem CID: 158590151
• Molecular Formula: C36H56F2N5O4Si2+
• Molecular Weight: 717.04 g/mol
• Exact Mass: 716.38
• IUPAC Name: (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one
• SMILES: C[C@@H](C(=O)Cc1cc2c(nc(-c3[nH][n+](COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n2COCC[Si](C)(C)C)c(F)c1F)N1CCOCC1
• InChI: InChI=1S/C36H55F2N5O4Si2/c1-24(41-9-11-45-12-10-41)30(44)18-25-17-28-34(32(38)31(25)37)39-35(42(28)22-46-13-15-48(3,4)5)33-27-19-26-20-36(26,2)21-29(27)43(40-33)23-47-14-16-49(6,7)8/h17,24,26H,9-16,18-23H2,1-8H3/p+1/t24-,26+,36+/m0/s1
• InChIKey: RZFSVMQQXFUWJU-RGWLWEDFSA-O
• XLogP: 6.18
• TPSA: 85.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.04
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one?

The IUPAC name of (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one (CID 158590151) is (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one.

What is the SMILES notation for (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one?

The canonical SMILES for (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one is C[C@@H](C(=O)Cc1cc2c(nc(-c3[nH][n+](COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n2COCC[Si](C)(C)C)c(F)c1F)N1CCOCC1.

What is the InChIKey of (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one?

The InChIKey is RZFSVMQQXFUWJU-RGWLWEDFSA-O. The full InChI is InChI=1S/C36H55F2N5O4Si2/c1-24(41-9-11-45-12-10-41)30(44)18-25-17-28-34(32(38)31(25)37)39-35(42(28)22-46-13-15-48(3,4)5)33-27-19-26-20-36(26,2)21-29(27)43(40-33)23-47-14-16-49(6,7)8/h17,24,26H,9-16,18-23H2,1-8H3/p+1/t24-,26+,36+/m0/s1.

What are the key properties of (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one?

(3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one has a molecular weight of 717.04 g/mol, XLogP of 6.18, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-3-morpholin-4-ylbutan-2-one is sourced from PubChem (CID 158590151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).