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

C20H23N5O3 — CID 67050633

IUPACmethyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanoate
SMILESCOC(=O)C(C)c1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2
InChIInChI=1S/C20H23N5O3/c1-12(2)25-19(21-11-22-25)16-10-24-7-8-28-17-9-14(13(3)20(26)27-4)5-6-15(17)18(24)23-16/h5-6,9-13H,7-8H2,1-4H3
InChIKeyQSXDQJGAOZDWCL-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.06
Rot. Bonds4

About 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

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 (PubChem CID 67050633) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanoate
PubChem CID67050633
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Namemethyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanoate
SMILESCOC(=O)C(C)c1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2
InChIInChI=1S/C20H23N5O3/c1-12(2)25-19(21-11-22-25)16-10-24-7-8-28-17-9-14(13(3)20(26)27-4)5-6-15(17)18(24)23-16/h5-6,9-13H,7-8H2,1-4H3
InChIKeyQSXDQJGAOZDWCL-UHFFFAOYSA-N
XLogP3.06
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)c1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2.
What is the InChIKey of 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?
The InChIKey is QSXDQJGAOZDWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-12(2)25-19(21-11-22-25)16-10-24-7-8-28-17-9-14(13(3)20(26)27-4)5-6-15(17)18(24)23-16/h5-6,9-13H,7-8H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 381.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67050633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).