2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

C27H32ClF2N5O2Si — CID 171630212

About 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630212) has the molecular formula C27H32ClF2N5O2Si and a molecular weight of 560.12 g/mol. Its IUPAC name is 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 171630212
• Molecular Formula: C27H32ClF2N5O2Si
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.20
• IUPAC Name: 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: C[C@@H]1CN(c2ccc3c(c2)-c2c(c(Cl)nn2COCC[Si](C)(C)C)N=C(c2c(F)cccc2F)N3)CCO1
• InChI: InChI=1S/C27H32ClF2N5O2Si/c1-17-15-34(10-11-37-17)18-8-9-22-19(14-18)25-24(26(28)33-35(25)16-36-12-13-38(2,3)4)32-27(31-22)23-20(29)6-5-7-21(23)30/h5-9,14,17H,10-13,15-16H2,1-4H3,(H,31,32)/t17-/m1/s1
• InChIKey: RUFCXWGXPNOGPY-QGZVFWFLSA-N
• XLogP: 6.52
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	6.52
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (CID 171630212) is 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is C[C@@H]1CN(c2ccc3c(c2)-c2c(c(Cl)nn2COCC[Si](C)(C)C)N=C(c2c(F)cccc2F)N3)CCO1.

What is the InChIKey of 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is RUFCXWGXPNOGPY-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H32ClF2N5O2Si/c1-17-15-34(10-11-37-17)18-8-9-22-19(14-18)25-24(26(28)33-35(25)16-36-12-13-38(2,3)4)32-27(31-22)23-20(29)6-5-7-21(23)30/h5-9,14,17H,10-13,15-16H2,1-4H3,(H,31,32)/t17-/m1/s1.

What are the key properties of 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 560.12 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-5-(2,6-difluorophenyl)-9-[(2R)-2-methylmorpholin-4-yl]-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).