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

C23H25ClF2N2O4 — CID 155684153

IUPACtert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-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(F)c3OC[C@H]2C1
InChIInChI=1S/C23H25ClF2N2O4/c1-23(2,3)32-22(30)28-8-7-27-10-13-9-16(25)19(18-15(24)5-4-6-17(18)29)20(26)21(13)31-12-14(27)11-28/h4-6,9,14,29H,7-8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyTYMHOOOBNBZCRX-CQSZACIVSA-N
MW466.91 g/mol
LogP4.80
Rot. Bonds1

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

tert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate (PubChem CID 155684153) has the molecular formula C23H25ClF2N2O4 and a molecular weight of 466.91 g/mol. Its IUPAC name is tert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
PubChem CID155684153
Molecular FormulaC23H25ClF2N2O4
Molecular Weight466.91 g/mol
Exact Mass466.15
IUPAC Nametert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-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(F)c3OC[C@H]2C1
InChIInChI=1S/C23H25ClF2N2O4/c1-23(2,3)32-22(30)28-8-7-27-10-13-9-16(25)19(18-15(24)5-4-6-17(18)29)20(26)21(13)31-12-14(27)11-28/h4-6,9,14,29H,7-8,10-12H2,1-3H3/t14-/m1/s1
InChIKeyTYMHOOOBNBZCRX-CQSZACIVSA-N
XLogP4.80
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.91
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-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)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The IUPAC name of tert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate (CID 155684153) is tert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate.
What is the SMILES notation for tert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The canonical SMILES for tert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-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(F)c3OC[C@H]2C1.
What is the InChIKey of tert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The InChIKey is TYMHOOOBNBZCRX-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25ClF2N2O4/c1-23(2,3)32-22(30)28-8-7-27-10-13-9-16(25)19(18-15(24)5-4-6-17(18)29)20(26)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)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
tert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate has a molecular weight of 466.91 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR)-8-(2-chloro-6-hydroxyphenyl)-7,9-difluoro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate is sourced from PubChem (CID 155684153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).