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

C29H37F2N5O2Si — CID 171630051

IUPAC2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1ccc(N3C[C@H](C)O[C@@H](C)C3)cc1-2
InChIInChI=1S/C29H37F2N5O2Si/c1-18-15-35(16-19(2)38-18)21-10-11-25-22(14-21)28-27(20(3)34-36(28)17-37-12-13-39(4,5)6)33-29(32-25)26-23(30)8-7-9-24(26)31/h7-11,14,18-19H,12-13,15-17H2,1-6H3,(H,32,33)/t18-,19-/m0/s1
InChIKeyGGXPOWXYPCYGCW-OALUTQOASA-N
MW553.73 g/mol
LogP6.57
Rot. Bonds7

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

2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630051) has the molecular formula C29H37F2N5O2Si and a molecular weight of 553.73 g/mol. Its IUPAC name is 2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630051
Molecular FormulaC29H37F2N5O2Si
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC Name2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1ccc(N3C[C@H](C)O[C@@H](C)C3)cc1-2
InChIInChI=1S/C29H37F2N5O2Si/c1-18-15-35(16-19(2)38-18)21-10-11-25-22(14-21)28-27(20(3)34-36(28)17-37-12-13-39(4,5)6)33-29(32-25)26-23(30)8-7-9-24(26)31/h7-11,14,18-19H,12-13,15-17H2,1-6H3,(H,32,33)/t18-,19-/m0/s1
InChIKeyGGXPOWXYPCYGCW-OALUTQOASA-N
XLogP6.57
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine
CID 163404761
4-[5-(2,6-Difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 170547168
4-[5-(2,6-Difluorophenyl)-8-fluoro-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630044
4-[5-(2,6-Difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630090
(2S,6S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2,6-dimethylmorpholine
CID 171630124
4-[5-(2,6-Difluorophenyl)-7-fluoro-3-methyl-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630137
4-[3-Methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630158
(2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine
CID 171630178
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
2-[[11-(Difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-13-morpholin-4-yl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630222
(2R)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine
CID 171630230
4-[5-(2,6-Difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine
CID 171630234

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (CID 171630051) is 2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1ccc(N3C[C@H](C)O[C@@H](C)C3)cc1-2.
What is the InChIKey of 2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is GGXPOWXYPCYGCW-OALUTQOASA-N. The full InChI is InChI=1S/C29H37F2N5O2Si/c1-18-15-35(16-19(2)38-18)21-10-11-25-22(14-21)28-27(20(3)34-36(28)17-37-12-13-39(4,5)6)33-29(32-25)26-23(30)8-7-9-24(26)31/h7-11,14,18-19H,12-13,15-17H2,1-6H3,(H,32,33)/t18-,19-/m0/s1.
What are the key properties of 2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 553.73 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).