2-[4-[2-(5-amino-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

C21H24N8O2 — CID 58204343

IUPAC2-[4-[2-(5-amino-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)n1nc(N)nc1-c1cn2c(n1)-c1ccc(-c3cnn(CCO)c3)cc1OCC2
InChIInChI=1S/C21H24N8O2/c1-13(2)29-20(25-21(22)26-29)17-12-27-6-8-31-18-9-14(3-4-16(18)19(27)24-17)15-10-23-28(11-15)5-7-30/h3-4,9-13,30H,5-8H2,1-2H3,(H2,22,26)
InChIKeyQHFZREWZDTWLTP-UHFFFAOYSA-N
MW420.48 g/mol
LogP2.22
Rot. Bonds5

About 2-[4-[2-(5-amino-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-(5-amino-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 58204343) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[4-[2-(5-amino-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-(5-amino-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 CID58204343
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name2-[4-[2-(5-amino-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)n1nc(N)nc1-c1cn2c(n1)-c1ccc(-c3cnn(CCO)c3)cc1OCC2
InChIInChI=1S/C21H24N8O2/c1-13(2)29-20(25-21(22)26-29)17-12-27-6-8-31-18-9-14(3-4-16(18)19(27)24-17)15-10-23-28(11-15)5-7-30/h3-4,9-13,30H,5-8H2,1-2H3,(H2,22,26)
InChIKeyQHFZREWZDTWLTP-UHFFFAOYSA-N
XLogP2.22
TPSA121.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-(5-amino-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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Related Compounds

2-[4-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204851
2-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204320
5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine
CID 58205022
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
(2S)-2-hydroxy-1-[3-[4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one
CID 58204703
amino-[2-(2-propan-2-ylpyrazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]methanol
CID 89460763
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
[5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 58204797
12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 88932553
4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 58204209
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-amino-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-(5-amino-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 58204343) is 2-[4-[2-(5-amino-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-(5-amino-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-(5-amino-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)n1nc(N)nc1-c1cn2c(n1)-c1ccc(-c3cnn(CCO)c3)cc1OCC2.
What is the InChIKey of 2-[4-[2-(5-amino-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 QHFZREWZDTWLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2/c1-13(2)29-20(25-21(22)26-29)17-12-27-6-8-31-18-9-14(3-4-16(18)19(27)24-17)15-10-23-28(11-15)5-7-30/h3-4,9-13,30H,5-8H2,1-2H3,(H2,22,26).
What are the key properties of 2-[4-[2-(5-amino-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-(5-amino-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 420.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-amino-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 58204343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).