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

C27H32ClF2N5O2Si — CID 171630315

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

2-[[5-(3-chloro-2,6-difluorophenyl)-3-methyl-9-morpholin-4-yl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630315) has the molecular formula C27H32ClF2N5O2Si and a molecular weight of 560.12 g/mol. Its IUPAC name is 2-[[5-(3-chloro-2,6-difluorophenyl)-3-methyl-9-morpholin-4-yl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[5-(3-chloro-2,6-difluorophenyl)-3-methyl-9-morpholin-4-yl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 171630315
• Molecular Formula: C27H32ClF2N5O2Si
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.20
• IUPAC Name: 2-[[5-(3-chloro-2,6-difluorophenyl)-3-methyl-9-morpholin-4-yl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)ccc(Cl)c1F)Nc1ccc(N3CCOCC3)cc1-2
• InChI: InChI=1S/C27H32ClF2N5O2Si/c1-17-25-26(35(33-17)16-37-13-14-38(2,3)4)19-15-18(34-9-11-36-12-10-34)5-8-22(19)31-27(32-25)23-21(29)7-6-20(28)24(23)30/h5-8,15H,9-14,16H2,1-4H3,(H,31,32)
• InChIKey: FAJYVIBDMFNCFU-UHFFFAOYSA-N
• XLogP: 6.44
• 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	6.44
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(3-chloro-2,6-difluorophenyl)-3-methyl-9-morpholin-4-yl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (CID 171630315) is 2-[[5-(3-chloro-2,6-difluorophenyl)-3-methyl-9-morpholin-4-yl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

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

The canonical SMILES for 2-[[5-(3-chloro-2,6-difluorophenyl)-3-methyl-9-morpholin-4-yl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)ccc(Cl)c1F)Nc1ccc(N3CCOCC3)cc1-2.

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

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

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

2-[[5-(3-chloro-2,6-difluorophenyl)-3-methyl-9-morpholin-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 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chloro-2,6-difluorophenyl)-3-methyl-9-morpholin-4-yl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).