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

C21H23N7O2 — CID 58204628

IUPAC2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CCO)c3)cc1OCC2
InChIInChI=1S/C21H23N7O2/c1-14(2)28-21(22-13-24-28)18-12-26-6-8-30-19-9-15(3-4-17(19)20(26)25-18)16-10-23-27(11-16)5-7-29/h3-4,9-14,29H,5-8H2,1-2H3
InChIKeyOXQIENYMRYNJKX-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.64
Rot. Bonds5

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

2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol (PubChem CID 58204628) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
PubChem CID58204628
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CCO)c3)cc1OCC2
InChIInChI=1S/C21H23N7O2/c1-14(2)28-21(22-13-24-28)18-12-26-6-8-30-19-9-15(3-4-17(19)20(26)25-18)16-10-23-27(11-16)5-7-29/h3-4,9-14,29H,5-8H2,1-2H3
InChIKeyOXQIENYMRYNJKX-UHFFFAOYSA-N
XLogP2.64
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol (CID 58204628) is 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol is CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CCO)c3)cc1OCC2.
What is the InChIKey of 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol?
The InChIKey is OXQIENYMRYNJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-14(2)28-21(22-13-24-28)18-12-26-6-8-30-19-9-15(3-4-17(19)20(26)25-18)16-10-23-27(11-16)5-7-29/h3-4,9-14,29H,5-8H2,1-2H3.
What are the key properties of 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol?
2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol has a molecular weight of 405.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 58204628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).