2-methyl-1-[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]propan-2-ol

C23H27N7O2 — CID 51347750

IUPAC2-methyl-1-[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]propan-2-ol
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CC(C)(C)O)c3)cc1OCC2
InChIInChI=1S/C23H27N7O2/c1-15(2)30-22(24-14-26-30)19-12-28-7-8-32-20-9-16(5-6-18(20)21(28)27-19)17-10-25-29(11-17)13-23(3,4)31/h5-6,9-12,14-15,31H,7-8,13H2,1-4H3
InChIKeyQKZHALLNBLDACB-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.42
Rot. Bonds5

About 2-methyl-1-[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]propan-2-ol

2-methyl-1-[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]propan-2-ol (PubChem CID 51347750) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-methyl-1-[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]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[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]propan-2-ol
PubChem CID51347750
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name2-methyl-1-[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]propan-2-ol
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CC(C)(C)O)c3)cc1OCC2
InChIInChI=1S/C23H27N7O2/c1-15(2)30-22(24-14-26-30)19-12-28-7-8-32-20-9-16(5-6-18(20)21(28)27-19)17-10-25-29(11-17)13-23(3,4)31/h5-6,9-12,14-15,31H,7-8,13H2,1-4H3
InChIKeyQKZHALLNBLDACB-UHFFFAOYSA-N
XLogP3.42
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methyl-1-[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]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[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]propan-2-ol?
The IUPAC name of 2-methyl-1-[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]propan-2-ol (CID 51347750) is 2-methyl-1-[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]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[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]propan-2-ol?
The canonical SMILES for 2-methyl-1-[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]propan-2-ol is CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CC(C)(C)O)c3)cc1OCC2.
What is the InChIKey of 2-methyl-1-[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]propan-2-ol?
The InChIKey is QKZHALLNBLDACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-15(2)30-22(24-14-26-30)19-12-28-7-8-32-20-9-16(5-6-18(20)21(28)27-19)17-10-25-29(11-17)13-23(3,4)31/h5-6,9-12,14-15,31H,7-8,13H2,1-4H3.
What are the key properties of 2-methyl-1-[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]propan-2-ol?
2-methyl-1-[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]propan-2-ol has a molecular weight of 433.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[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]propan-2-ol is sourced from PubChem (CID 51347750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).