(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

C24H26ClFN2O4Si — CID 175182171

IUPAC(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
SMILESC[Si](C)(C)C#Cc1cc2c(c(F)c1-c1c(O)cccc1Cl)OC[C@H]1CN(C(=O)O)CCN1C2
InChIInChI=1S/C24H26ClFN2O4Si/c1-33(2,3)10-7-15-11-16-12-27-8-9-28(24(30)31)13-17(27)14-32-23(16)22(26)20(15)21-18(25)5-4-6-19(21)29/h4-6,11,17,29H,8-9,12-14H2,1-3H3,(H,30,31)/t17-/m1/s1
InChIKeyMOCWOPUQFLQTGY-QGZVFWFLSA-N
MW489.02 g/mol
LogP4.64
Rot. Bonds1

About (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

(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 (PubChem CID 175182171) has the molecular formula C24H26ClFN2O4Si and a molecular weight of 489.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175182171
Molecular FormulaC24H26ClFN2O4Si
Molecular Weight489.02 g/mol
Exact Mass488.13
IUPAC Name(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
SMILESC[Si](C)(C)C#Cc1cc2c(c(F)c1-c1c(O)cccc1Cl)OC[C@H]1CN(C(=O)O)CCN1C2
InChIInChI=1S/C24H26ClFN2O4Si/c1-33(2,3)10-7-15-11-16-12-27-8-9-28(24(30)31)13-17(27)14-32-23(16)22(26)20(15)21-18(25)5-4-6-19(21)29/h4-6,11,17,29H,8-9,12-14H2,1-3H3,(H,30,31)/t17-/m1/s1
InChIKeyMOCWOPUQFLQTGY-QGZVFWFLSA-N
XLogP4.64
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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
(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
(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
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
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
(4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
CID 175179871
3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol
CID 155684231
(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
tert-butyl (4aR)-8-bromo-7-chloro-9-[2-(trimethyl-λ4-sulfanyl)ethynyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 167133000
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
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide
CID 166869912

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[Si](C)(C)C#Cc1cc2c(c(F)c1-c1c(O)cccc1Cl)OC[C@H]1CN(C(=O)O)CCN1C2.
What is the InChIKey of (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?
The InChIKey is MOCWOPUQFLQTGY-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26ClFN2O4Si/c1-33(2,3)10-7-15-11-16-12-27-8-9-28(24(30)31)13-17(27)14-32-23(16)22(26)20(15)21-18(25)5-4-6-19(21)29/h4-6,11,17,29H,8-9,12-14H2,1-3H3,(H,30,31)/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.02 g/mol, XLogP of 4.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175182171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).