N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide

C16H18BrN5O — CID 126712916

IUPACN-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide
SMILESCC(C)/N=C(\N=C\N)c1cn2c(n1)-c1ccc(Br)cc1OCC2
InChIInChI=1S/C16H18BrN5O/c1-10(2)20-15(19-9-18)13-8-22-5-6-23-14-7-11(17)3-4-12(14)16(22)21-13/h3-4,7-10H,5-6H2,1-2H3,(H2,18,19,20)
InChIKeyJRYQPUSMXBYFDE-UHFFFAOYSA-N
MW376.26 g/mol
LogP2.85
Rot. Bonds2

About N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide

N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide (PubChem CID 126712916) has the molecular formula C16H18BrN5O and a molecular weight of 376.26 g/mol. Its IUPAC name is N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide
PubChem CID126712916
Molecular FormulaC16H18BrN5O
Molecular Weight376.26 g/mol
Exact Mass375.07
IUPAC NameN-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide
SMILESCC(C)/N=C(\N=C\N)c1cn2c(n1)-c1ccc(Br)cc1OCC2
InChIInChI=1S/C16H18BrN5O/c1-10(2)20-15(19-9-18)13-8-22-5-6-23-14-7-11(17)3-4-12(14)16(22)21-13/h3-4,7-10H,5-6H2,1-2H3,(H2,18,19,20)
InChIKeyJRYQPUSMXBYFDE-UHFFFAOYSA-N
XLogP2.85
TPSA77.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 52.85
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

N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide
CID 123952793
9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 58204902
N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane
CID 144700985
2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide
CID 147659417
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
N-(1-aminoethylidene)-9-[1-[1-(2-hydroxyethyl)azetidin-3-yl]imino-3-iminopropan-2-yl]-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide
CID 123449460
1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide
CID 123369327
1-(9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-5-cyclopropyl-3-methylimidazolidine-2,4-dione
CID 167362701
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
amino-[2-(2-propan-2-ylpyrazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]methanol
CID 89460763
(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
9-bromoimidazo[1,2-d][1,3,4]benzodioxazepine-2-carboxylic acid
CID 142767826

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide?
The IUPAC name of N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide (CID 126712916) is N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide.
What is the SMILES notation for N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide?
The canonical SMILES for N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide is CC(C)/N=C(\N=C\N)c1cn2c(n1)-c1ccc(Br)cc1OCC2.
What is the InChIKey of N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide?
The InChIKey is JRYQPUSMXBYFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O/c1-10(2)20-15(19-9-18)13-8-22-5-6-23-14-7-11(17)3-4-12(14)16(22)21-13/h3-4,7-10H,5-6H2,1-2H3,(H2,18,19,20).
What are the key properties of N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide?
N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide has a molecular weight of 376.26 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide is sourced from PubChem (CID 126712916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).