[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid

C24H29BClFN2O3Si — CID 164802238

IUPAC[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid
SMILESCB(O)N1CCN2Cc3cc(C#C[Si](C)(C)C)c(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C24H29BClFN2O3Si/c1-25(31)29-10-9-28-13-17-12-16(8-11-33(2,3)4)21(22-19(27)6-5-7-20(22)30)23(26)24(17)32-15-18(28)14-29/h5-7,12,18,30-31H,9-10,13-15H2,1-4H3/t18-/m1/s1
InChIKeyRNTVGWYIFJCCAK-GOSISDBHSA-N
MW486.86 g/mol
LogP4.07
Rot. Bonds2

About [(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid

[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid (PubChem CID 164802238) has the molecular formula C24H29BClFN2O3Si and a molecular weight of 486.86 g/mol. Its IUPAC name is [(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid.

Molecular Properties

Compound Name[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid
PubChem CID164802238
Molecular FormulaC24H29BClFN2O3Si
Molecular Weight486.86 g/mol
Exact Mass486.17
IUPAC Name[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid
SMILESCB(O)N1CCN2Cc3cc(C#C[Si](C)(C)C)c(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C24H29BClFN2O3Si/c1-25(31)29-10-9-28-13-17-12-16(8-11-33(2,3)4)21(22-19(27)6-5-7-20(22)30)23(26)24(17)32-15-18(28)14-29/h5-7,12,18,30-31H,9-10,13-15H2,1-4H3/t18-/m1/s1
InChIKeyRNTVGWYIFJCCAK-GOSISDBHSA-N
XLogP4.07
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.86
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4aR)-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
CID 175182171
(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile
CID 155684517
2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol
CID 155684383
3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol
CID 155684416
(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile
CID 155684178
1-[(8R)-12-chloro-13-(2-fluoro-6-hydroxyphenyl)-17-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-6-yl]prop-2-en-1-one
CID 155684496
tert-butyl (4aR)-8-bromo-7-methyl-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684283
(4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
CID 175178990
(4aR)-7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-one
CID 155684286
3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol
CID 167132984
(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 178153816
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide
CID 168820374

Frequently Asked Questions

What is the IUPAC name of [(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid?
The IUPAC name of [(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid (CID 164802238) is [(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid.
What is the SMILES notation for [(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid?
The canonical SMILES for [(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid is CB(O)N1CCN2Cc3cc(C#C[Si](C)(C)C)c(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of [(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid?
The InChIKey is RNTVGWYIFJCCAK-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29BClFN2O3Si/c1-25(31)29-10-9-28-13-17-12-16(8-11-33(2,3)4)21(22-19(27)6-5-7-20(22)30)23(26)24(17)32-15-18(28)14-29/h5-7,12,18,30-31H,9-10,13-15H2,1-4H3/t18-/m1/s1.
What are the key properties of [(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid?
[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid has a molecular weight of 486.86 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid is sourced from PubChem (CID 164802238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).