methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate

C19H22N6O4 — CID 134477599

IUPACmethyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(c2noc(-c3ccc4cnn(C5COC5)c4c3)n2)CC1
InChIInChI=1S/C19H22N6O4/c1-27-19(26)24-6-2-5-23(7-8-24)18-21-17(29-22-18)13-3-4-14-10-20-25(16(14)9-13)15-11-28-12-15/h3-4,9-10,15H,2,5-8,11-12H2,1H3
InChIKeySYZOCVMUHRBMAO-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.94
Rot. Bonds3

About methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate

methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate (PubChem CID 134477599) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate
PubChem CID134477599
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Namemethyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(c2noc(-c3ccc4cnn(C5COC5)c4c3)n2)CC1
InChIInChI=1S/C19H22N6O4/c1-27-19(26)24-6-2-5-23(7-8-24)18-21-17(29-22-18)13-3-4-14-10-20-25(16(14)9-13)15-11-28-12-15/h3-4,9-10,15H,2,5-8,11-12H2,1H3
InChIKeySYZOCVMUHRBMAO-UHFFFAOYSA-N
XLogP1.94
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate
CID 153308106
[4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-spiro[2.3]hexan-5-ylmethanone
CID 134478520
5-[1-(oxetan-3-yl)indazol-6-yl]-3-piperazin-1-yl-1,2,4-oxadiazole
CID 134478518
methyl 4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477500
(1-methoxycyclopropyl)-[4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 134477842
(3-methyloxolan-3-yl)-[4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methanone
CID 134477741
3-cyclobutyl-1-[4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]propan-1-one
CID 142573668
tert-butyl (2S,4S)-2-methyl-4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 137439350
methyl 4-[5-[4-bromo-1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 137439580
2-methyl-1-[(4R)-2-methyl-4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]propan-1-one
CID 137437820
(3-fluoro-2-pyridinyl)-[4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 134477803
methoxymethane;4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 142573619

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate (CID 134477599) is methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(c2noc(-c3ccc4cnn(C5COC5)c4c3)n2)CC1.
What is the InChIKey of methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is SYZOCVMUHRBMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-27-19(26)24-6-2-5-23(7-8-24)18-21-17(29-22-18)13-3-4-14-10-20-25(16(14)9-13)15-11-28-12-15/h3-4,9-10,15H,2,5-8,11-12H2,1H3.
What are the key properties of methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate?
methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 134477599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).