tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate

C23H25Cl2FN2O4 — CID 155684120

IUPACtert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2Cc3cc(F)c(-c4c(O)cccc4Cl)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C23H25Cl2FN2O4/c1-23(2,3)32-22(30)28-8-7-27-10-13-9-16(26)19(18-15(24)5-4-6-17(18)29)20(25)21(13)31-12-14(27)11-28/h4-6,9,14,29H,7-8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyNDFDGSIBUICQHT-CQSZACIVSA-N
MW483.37 g/mol
LogP5.32
Rot. Bonds1

About tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate

tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate (PubChem CID 155684120) has the molecular formula C23H25Cl2FN2O4 and a molecular weight of 483.37 g/mol. Its IUPAC name is tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
PubChem CID155684120
Molecular FormulaC23H25Cl2FN2O4
Molecular Weight483.37 g/mol
Exact Mass482.12
IUPAC Nametert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2Cc3cc(F)c(-c4c(O)cccc4Cl)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C23H25Cl2FN2O4/c1-23(2,3)32-22(30)28-8-7-27-10-13-9-16(26)19(18-15(24)5-4-6-17(18)29)20(25)21(13)31-12-14(27)11-28/h4-6,9,14,29H,7-8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyNDFDGSIBUICQHT-CQSZACIVSA-N
XLogP5.32
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The IUPAC name of tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate (CID 155684120) is tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate.
What is the SMILES notation for tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The canonical SMILES for tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCN2Cc3cc(F)c(-c4c(O)cccc4Cl)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The InChIKey is NDFDGSIBUICQHT-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O4/c1-23(2,3)32-22(30)28-8-7-27-10-13-9-16(26)19(18-15(24)5-4-6-17(18)29)20(25)21(13)31-12-14(27)11-28/h4-6,9,14,29H,7-8,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate has a molecular weight of 483.37 g/mol, XLogP of 5.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-9-fluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate is sourced from PubChem (CID 155684120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).