2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol

C30H39F2N5O3Si — CID 171630444

IUPAC2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCOC(C(C)(C)O)C3)cc1-2
InChIInChI=1S/C30H39F2N5O3Si/c1-19-27-28(37(35-19)18-39-14-15-41(4,5)6)21-16-20(36-12-13-40-25(17-36)30(2,3)38)10-11-24(21)33-29(34-27)26-22(31)8-7-9-23(26)32/h7-11,16,25,38H,12-15,17-18H2,1-6H3,(H,33,34)
InChIKeyIFGDZUWGKAZNRL-UHFFFAOYSA-N
MW583.76 g/mol
LogP5.93
Rot. Bonds8

About 2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol

2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol (PubChem CID 171630444) has the molecular formula C30H39F2N5O3Si and a molecular weight of 583.76 g/mol. Its IUPAC name is 2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol
PubChem CID171630444
Molecular FormulaC30H39F2N5O3Si
Molecular Weight583.76 g/mol
Exact Mass583.28
IUPAC Name2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCOC(C(C)(C)O)C3)cc1-2
InChIInChI=1S/C30H39F2N5O3Si/c1-19-27-28(37(35-19)18-39-14-15-41(4,5)6)21-16-20(36-12-13-40-25(17-36)30(2,3)38)10-11-24(21)33-29(34-27)26-22(31)8-7-9-23(26)32/h7-11,16,25,38H,12-15,17-18H2,1-6H3,(H,33,34)
InChIKeyIFGDZUWGKAZNRL-UHFFFAOYSA-N
XLogP5.93
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol?
The IUPAC name of 2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol (CID 171630444) is 2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol?
The canonical SMILES for 2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol is Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCOC(C(C)(C)O)C3)cc1-2.
What is the InChIKey of 2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol?
The InChIKey is IFGDZUWGKAZNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N5O3Si/c1-19-27-28(37(35-19)18-39-14-15-41(4,5)6)21-16-20(36-12-13-40-25(17-36)30(2,3)38)10-11-24(21)33-29(34-27)26-22(31)8-7-9-23(26)32/h7-11,16,25,38H,12-15,17-18H2,1-6H3,(H,33,34).
What are the key properties of 2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol?
2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol has a molecular weight of 583.76 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2,6-difluorophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholin-2-yl]propan-2-ol is sourced from PubChem (CID 171630444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).