bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate

C18H26BrN3O3 — CID 90781891

IUPACbromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
SMILESCBr.CC(C)(C)OC(=O)N1CCN2c3ccccc3NC(=O)CC2C1
InChIInChI=1S/C17H23N3O3.CH3Br/c1-17(2,3)23-16(22)19-8-9-20-12(11-19)10-15(21)18-13-6-4-5-7-14(13)20;1-2/h4-7,12H,8-11H2,1-3H3,(H,18,21);1H3
InChIKeyFXKISQICSUHDCB-UHFFFAOYSA-N
MW412.33 g/mol
LogP3.47
Rot. Bonds

About bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate

bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate (PubChem CID 90781891) has the molecular formula C18H26BrN3O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namebromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
PubChem CID90781891
Molecular FormulaC18H26BrN3O3
Molecular Weight412.33 g/mol
Exact Mass411.12
IUPAC Namebromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
SMILESCBr.CC(C)(C)OC(=O)N1CCN2c3ccccc3NC(=O)CC2C1
InChIInChI=1S/C17H23N3O3.CH3Br/c1-17(2,3)23-16(22)19-8-9-20-12(11-19)10-15(21)18-13-6-4-5-7-14(13)20;1-2/h4-7,12H,8-11H2,1-3H3,(H,18,21);1H3
InChIKeyFXKISQICSUHDCB-UHFFFAOYSA-N
XLogP3.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67247695
tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67248380
tert-butyl (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate
CID 67249527
tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 178002077
tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
CID 67001664
tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 164854793
tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate
CID 124567123
tert-butyl 5-oxo-1,2,4,4a,6,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
CID 54671245
9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid
CID 66769655
tert-butyl 2-(3-bromophenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68712539
tert-butyl 4-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)piperazine-1-carboxylate
CID 59732047

Frequently Asked Questions

What is the IUPAC name of bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
The IUPAC name of bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate (CID 90781891) is bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate.
What is the SMILES notation for bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
The canonical SMILES for bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate is CBr.CC(C)(C)OC(=O)N1CCN2c3ccccc3NC(=O)CC2C1.
What is the InChIKey of bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
The InChIKey is FXKISQICSUHDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.CH3Br/c1-17(2,3)23-16(22)19-8-9-20-12(11-19)10-15(21)18-13-6-4-5-7-14(13)20;1-2/h4-7,12H,8-11H2,1-3H3,(H,18,21);1H3.
What are the key properties of bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate has a molecular weight of 412.33 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate is sourced from PubChem (CID 90781891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).