methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate

C24H30N6O3 — CID 67050689

IUPACmethyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate
SMILESCOC(=O)C(C)(C)N1CC(c2ccc3c(c2)-n2nc(-c4ncnn4C(C)C)cc2CCO3)C1
InChIInChI=1S/C24H30N6O3/c1-15(2)29-22(25-14-26-29)19-11-18-8-9-33-21-7-6-16(10-20(21)30(18)27-19)17-12-28(13-17)24(3,4)23(31)32-5/h6-7,10-11,14-15,17H,8-9,12-13H2,1-5H3
InChIKeyLKFWALGTBNZDPS-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.00
Rot. Bonds5

About methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate

methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate (PubChem CID 67050689) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate
PubChem CID67050689
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Namemethyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate
SMILESCOC(=O)C(C)(C)N1CC(c2ccc3c(c2)-n2nc(-c4ncnn4C(C)C)cc2CCO3)C1
InChIInChI=1S/C24H30N6O3/c1-15(2)29-22(25-14-26-29)19-11-18-8-9-33-21-7-6-16(10-20(21)30(18)27-19)17-12-28(13-17)24(3,4)23(31)32-5/h6-7,10-11,14-15,17H,8-9,12-13H2,1-5H3
InChIKeyLKFWALGTBNZDPS-UHFFFAOYSA-N
XLogP3.00
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate with MolForge

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Related Compounds

4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-9-carbonyl]thiomorpholine-2,3-dione
CID 71015646
[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
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
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
tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate
CID 58204086
N-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]ethanesulfonamide
CID 58203980
2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine
CID 67065795
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
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
2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol
CID 58204106
2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide
CID 123910802
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate?
The IUPAC name of methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate (CID 67050689) is methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate is COC(=O)C(C)(C)N1CC(c2ccc3c(c2)-n2nc(-c4ncnn4C(C)C)cc2CCO3)C1.
What is the InChIKey of methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate?
The InChIKey is LKFWALGTBNZDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-15(2)29-22(25-14-26-29)19-11-18-8-9-33-21-7-6-16(10-20(21)30(18)27-19)17-12-28(13-17)24(3,4)23(31)32-5/h6-7,10-11,14-15,17H,8-9,12-13H2,1-5H3.
What are the key properties of methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate?
methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate has a molecular weight of 450.54 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepin-9-yl]azetidin-1-yl]propanoate is sourced from PubChem (CID 67050689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).