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

C20H23N5O4 — CID 153308106

IUPACmethyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate
SMILESCOC(=O)C1CCCN(c2noc(-c3ccc4cnn(C5COC5)c4c3)n2)CC1
InChIInChI=1S/C20H23N5O4/c1-27-19(26)13-3-2-7-24(8-6-13)20-22-18(29-23-20)14-4-5-15-10-21-25(17(15)9-14)16-11-28-12-16/h4-5,9-10,13,16H,2-3,6-8,11-12H2,1H3
InChIKeyHSJHBMVZTWPLGN-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.44
Rot. Bonds4

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

methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate (PubChem CID 153308106) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate
PubChem CID153308106
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Namemethyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate
SMILESCOC(=O)C1CCCN(c2noc(-c3ccc4cnn(C5COC5)c4c3)n2)CC1
InChIInChI=1S/C20H23N5O4/c1-27-19(26)13-3-2-7-24(8-6-13)20-22-18(29-23-20)14-4-5-15-10-21-25(17(15)9-14)16-11-28-12-16/h4-5,9-10,13,16H,2-3,6-8,11-12H2,1H3
InChIKeyHSJHBMVZTWPLGN-UHFFFAOYSA-N
XLogP2.44
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]-1,4-diazepane-1-carboxylate
CID 134477599
5-[1-(oxetan-3-yl)indazol-6-yl]-3-piperazin-1-yl-1,2,4-oxadiazole
CID 134478518
[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
(1-methoxycyclopropyl)-[4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 134477842
methyl 4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477500
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
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
methoxymethane;4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 142573619
(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
2-(1-methylcyclopropyl)-1-[4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 134478123
[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 133481699
methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate
CID 133326662

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate?
The IUPAC name of methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate (CID 153308106) is methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate?
The canonical SMILES for methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate is COC(=O)C1CCCN(c2noc(-c3ccc4cnn(C5COC5)c4c3)n2)CC1.
What is the InChIKey of methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate?
The InChIKey is HSJHBMVZTWPLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-27-19(26)13-3-2-7-24(8-6-13)20-22-18(29-23-20)14-4-5-15-10-21-25(17(15)9-14)16-11-28-12-16/h4-5,9-10,13,16H,2-3,6-8,11-12H2,1H3.
What are the key properties of methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate?
methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]azepane-4-carboxylate is sourced from PubChem (CID 153308106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).