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

C15H15BrN4O2 — CID 58204902

IUPAC9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1cn2c(n1)-c1ccc(Br)cc1OCC2
InChIInChI=1S/C15H15BrN4O2/c1-19(2)9-17-15(21)12-8-20-5-6-22-13-7-10(16)3-4-11(13)14(20)18-12/h3-4,7-9H,5-6H2,1-2H3/b17-9+
InChIKeyKKRWAZMGKCQWSW-RQZCQDPDSA-N
MW363.22 g/mol
LogP2.44
Rot. Bonds2

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

9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 58204902) has the molecular formula C15H15BrN4O2 and a molecular weight of 363.22 g/mol. Its IUPAC name is 9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID58204902
Molecular FormulaC15H15BrN4O2
Molecular Weight363.22 g/mol
Exact Mass362.04
IUPAC Name9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1cn2c(n1)-c1ccc(Br)cc1OCC2
InChIInChI=1S/C15H15BrN4O2/c1-19(2)9-17-15(21)12-8-20-5-6-22-13-7-10(16)3-4-11(13)14(20)18-12/h3-4,7-9H,5-6H2,1-2H3/b17-9+
InChIKeyKKRWAZMGKCQWSW-RQZCQDPDSA-N
XLogP2.44
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
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

N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane
CID 144700985
N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide
CID 126712916
9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid
CID 142767826
1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione
CID 167362701
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
10-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid
CID 71743273
2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide
CID 147659417
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
(4S)-3-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione;(4S)-3-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidin-2-one
CID 159966957
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 123427289
8-bromo-5-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122440164

Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 58204902) is 9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CN(C)/C=N/C(=O)c1cn2c(n1)-c1ccc(Br)cc1OCC2.
What is the InChIKey of 9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is KKRWAZMGKCQWSW-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H15BrN4O2/c1-19(2)9-17-15(21)12-8-20-5-6-22-13-7-10(16)3-4-11(13)14(20)18-12/h3-4,7-9H,5-6H2,1-2H3/b17-9+.
What are the key properties of 9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 363.22 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 58204902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).