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

C18H24BrClN2O4 — CID 155684340

IUPACtert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2Cc3cc(CO)c(Br)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C18H24BrClN2O4/c1-18(2,3)26-17(24)22-5-4-21-7-11-6-12(9-23)14(19)15(20)16(11)25-10-13(21)8-22/h6,13,23H,4-5,7-10H2,1-3H3/t13-/m1/s1
InChIKeyHDCNPYSJHIKENX-CYBMUJFWSA-N
MW447.76 g/mol
LogP3.41
Rot. Bonds1

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

tert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate (PubChem CID 155684340) has the molecular formula C18H24BrClN2O4 and a molecular weight of 447.76 g/mol. Its IUPAC name is tert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
PubChem CID155684340
Molecular FormulaC18H24BrClN2O4
Molecular Weight447.76 g/mol
Exact Mass446.06
IUPAC Nametert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2Cc3cc(CO)c(Br)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C18H24BrClN2O4/c1-18(2,3)26-17(24)22-5-4-21-7-11-6-12(9-23)14(19)15(20)16(11)25-10-13(21)8-22/h6,13,23H,4-5,7-10H2,1-3H3/t13-/m1/s1
InChIKeyHDCNPYSJHIKENX-CYBMUJFWSA-N
XLogP3.41
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.76
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
tert-butyl (4aR)-10-amino-8-bromo-7-chloro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684338
tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate
CID 155684160
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
tert-butyl 4,7-dichloro-6-methyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate;ethane
CID 155684317
tert-butyl (4aR)-8-bromo-7-chloro-10-imidazol-1-yl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684550
(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
tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 163361622
tert-butyl (4aR)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684488
tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
tert-butyl (3R,9aS)-3-(4-bromo-3-chlorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 163208321
tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694995

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The IUPAC name of tert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate (CID 155684340) is tert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-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-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The canonical SMILES for tert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCN2Cc3cc(CO)c(Br)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of tert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The InChIKey is HDCNPYSJHIKENX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24BrClN2O4/c1-18(2,3)26-17(24)22-5-4-21-7-11-6-12(9-23)14(19)15(20)16(11)25-10-13(21)8-22/h6,13,23H,4-5,7-10H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
tert-butyl (4aR)-8-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate has a molecular weight of 447.76 g/mol, XLogP of 3.41, 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-bromo-7-chloro-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate is sourced from PubChem (CID 155684340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).