1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one

C19H21N5O3 — CID 58204935

IUPAC1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc(CC(=O)CO)cc1OCC2
InChIInChI=1S/C19H21N5O3/c1-12(2)24-19(20-11-21-24)16-9-23-5-6-27-17-8-13(7-14(26)10-25)3-4-15(17)18(23)22-16/h3-4,8-9,11-12,25H,5-7,10H2,1-2H3
InChIKeyXHCHXVCFXXUHOW-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.89
Rot. Bonds5

About 1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one

1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one (PubChem CID 58204935) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one
PubChem CID58204935
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc(CC(=O)CO)cc1OCC2
InChIInChI=1S/C19H21N5O3/c1-12(2)24-19(20-11-21-24)16-9-23-5-6-27-17-8-13(7-14(26)10-25)3-4-15(17)18(23)22-16/h3-4,8-9,11-12,25H,5-7,10H2,1-2H3
InChIKeyXHCHXVCFXXUHOW-UHFFFAOYSA-N
XLogP1.89
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one with MolForge

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Related Compounds

methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]acetate
CID 58204699
S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine
CID 163781496
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
methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanoate
CID 67050633
4-methyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide
CID 58205015
2-[2-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]imidazol-1-yl]ethanol
CID 58204425
methyl 2-cyclopropyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]acetate
CID 58204945
(2S)-6-amino-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]hexanamide
CID 162740601
ethyl 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]triazol-2-yl]propanoate
CID 89460721
9-[1-(1-propan-2-ylpiperidin-4-yl)ethoxy]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 66558594
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-10-sulfonyl chloride
CID 86671461
[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174791917

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one?
The IUPAC name of 1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one (CID 58204935) is 1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one.
What is the SMILES notation for 1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one?
The canonical SMILES for 1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one is CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(CC(=O)CO)cc1OCC2.
What is the InChIKey of 1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one?
The InChIKey is XHCHXVCFXXUHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12(2)24-19(20-11-21-24)16-9-23-5-6-27-17-8-13(7-14(26)10-25)3-4-15(17)18(23)22-16/h3-4,8-9,11-12,25H,5-7,10H2,1-2H3.
What are the key properties of 1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one?
1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one has a molecular weight of 367.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one is sourced from PubChem (CID 58204935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).