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

C20H24BrClN4O3 — CID 155684550

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN2Cc3c(-n4ccnc4)cc(Br)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C20H24BrClN4O3/c1-20(2,3)29-19(27)25-7-6-24-10-14-16(26-5-4-23-12-26)8-15(21)17(22)18(14)28-11-13(24)9-25/h4-5,8,12-13H,6-7,9-11H2,1-3H3/t13-/m1/s1
InChIKeyYHCAVELVUWOKRQ-CYBMUJFWSA-N
MW483.79 g/mol
LogP4.10
Rot. Bonds1

About 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

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 (PubChem CID 155684550) has the molecular formula C20H24BrClN4O3 and a molecular weight of 483.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155684550
Molecular FormulaC20H24BrClN4O3
Molecular Weight483.79 g/mol
Exact Mass482.07
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN2Cc3c(-n4ccnc4)cc(Br)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C20H24BrClN4O3/c1-20(2,3)29-19(27)25-7-6-24-10-14-16(26-5-4-23-12-26)8-15(21)17(22)18(14)28-11-13(24)9-25/h4-5,8,12-13H,6-7,9-11H2,1-3H3/t13-/m1/s1
InChIKeyYHCAVELVUWOKRQ-CYBMUJFWSA-N
XLogP4.10
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.79
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 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-9-(hydroxymethyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684340
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 (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)-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 (7R)-13-bromo-12-chloro-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene-5-carboxylate
CID 142468982
tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694995
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
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 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 91418643

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN2Cc3c(-n4ccnc4)cc(Br)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is YHCAVELVUWOKRQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24BrClN4O3/c1-20(2,3)29-19(27)25-7-6-24-10-14-16(26-5-4-23-12-26)8-15(21)17(22)18(14)28-11-13(24)9-25/h4-5,8,12-13H,6-7,9-11H2,1-3H3/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.79 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155684550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).