N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane

C16H19BrN4O2 — CID 144700985

IUPACN-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane
SMILESC/C(N)=N\C(=O)c1cn2c(n1)-c1ccc(Br)cc1OCC2.CC
InChIInChI=1S/C14H13BrN4O2.C2H6/c1-8(16)17-14(20)11-7-19-4-5-21-12-6-9(15)2-3-10(12)13(19)18-11;1-2/h2-3,6-7H,4-5H2,1H3,(H2,16,17,20);1-2H3
InChIKeyOBVIDYGRAIHFTJ-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.25
Rot. Bonds1

About N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane

N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane (PubChem CID 144700985) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane.

Molecular Properties

Compound NameN-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane
PubChem CID144700985
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC NameN-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane
SMILESC/C(N)=N\C(=O)c1cn2c(n1)-c1ccc(Br)cc1OCC2.CC
InChIInChI=1S/C14H13BrN4O2.C2H6/c1-8(16)17-14(20)11-7-19-4-5-21-12-6-9(15)2-3-10(12)13(19)18-11;1-2/h2-3,6-7H,4-5H2,1H3,(H2,16,17,20);1-2H3
InChIKeyOBVIDYGRAIHFTJ-UHFFFAOYSA-N
XLogP3.25
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 58204902
N-(1-aminoethylidene)-13-methyl-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene-4-carboxamide
CID 123150819
N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide
CID 126712916
methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate
CID 123241929
1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione
CID 167362701
9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid
CID 142767826
10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 123427289
4-methyl-2-[[2-[C-methyl-N-[(Z)-(propan-2-ylhydrazinylidene)methyl]carbonimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide
CID 90084390
10-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid
CID 71743273
2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 76701959
10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71714694
10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 160528366

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane?
The IUPAC name of N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane (CID 144700985) is N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane.
What is the SMILES notation for N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane?
The canonical SMILES for N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane is C/C(N)=N\C(=O)c1cn2c(n1)-c1ccc(Br)cc1OCC2.CC.
What is the InChIKey of N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane?
The InChIKey is OBVIDYGRAIHFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2.C2H6/c1-8(16)17-14(20)11-7-19-4-5-21-12-6-9(15)2-3-10(12)13(19)18-11;1-2/h2-3,6-7H,4-5H2,1H3,(H2,16,17,20);1-2H3.
What are the key properties of N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane?
N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane has a molecular weight of 379.26 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane is sourced from PubChem (CID 144700985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).