tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane

C34H40F2N4O3Si — CID 123191020

About tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane

tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane (PubChem CID 123191020) has the molecular formula C34H40F2N4O3Si and a molecular weight of 618.80 g/mol. Its IUPAC name is tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane
• PubChem CID: 123191020
• Molecular Formula: C34H40F2N4O3Si
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.28
• IUPAC Name: tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane
• SMILES: C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(N=O)c3cncn3C)c(F)c2F)C[C@H](C)O1
• InChI: InChI=1S/C34H40F2N4O3Si/c1-23-19-40(20-24(2)43-23)33-25(17-28(30(35)31(33)36)32(38-41)29-18-37-22-39(29)6)21-42-44(34(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-18,22-24,32H,19-21H2,1-6H3/t23-,24+,32?
• InChIKey: CNQPBENBAKVGKU-OHNATUCJSA-N
• XLogP: 6.24
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane (CID 123191020) is tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane is C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(N=O)c3cncn3C)c(F)c2F)C[C@H](C)O1.

What is the InChIKey of tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane?

The InChIKey is CNQPBENBAKVGKU-OHNATUCJSA-N. The full InChI is InChI=1S/C34H40F2N4O3Si/c1-23-19-40(20-24(2)43-23)33-25(17-28(30(35)31(33)36)32(38-41)29-18-37-22-39(29)6)21-42-44(34(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-18,22-24,32H,19-21H2,1-6H3/t23-,24+,32?.

What are the key properties of tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane?

tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane has a molecular weight of 618.80 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[(3-methylimidazol-4-yl)-nitrosomethyl]phenyl]methoxy]-diphenylsilane is sourced from PubChem (CID 123191020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).