tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate

C21H28BrN3O4 — CID 162517315

IUPACtert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cc3cnn(C4CCCCO4)c3cc2Br)C1
InChIInChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(26)24-11-14(12-24)13-28-18-8-15-10-23-25(17(15)9-16(18)22)19-6-4-5-7-27-19/h8-10,14,19H,4-7,11-13H2,1-3H3
InChIKeyLOHJONGDAPIPRU-UHFFFAOYSA-N
MW466.38 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 162517315) has the molecular formula C21H28BrN3O4 and a molecular weight of 466.38 g/mol. Its IUPAC name is tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID162517315
Molecular FormulaC21H28BrN3O4
Molecular Weight466.38 g/mol
Exact Mass465.13
IUPAC Nametert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cc3cnn(C4CCCCO4)c3cc2Br)C1
InChIInChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(26)24-11-14(12-24)13-28-18-8-15-10-23-25(17(15)9-16(18)22)19-6-4-5-7-27-19/h8-10,14,19H,4-7,11-13H2,1-3H3
InChIKeyLOHJONGDAPIPRU-UHFFFAOYSA-N
XLogP4.74
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486097
tert-butyl 3-hydroxy-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486014
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
5-bromo-1-(oxan-2-yl)indazole;ethane;2-methylpropan-2-ol
CID 143864203
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate
CID 177285111
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669
5-bromo-6-chloro-1-(oxan-2-yl)indazole
CID 139347721
tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate;(4-hydroxyphenyl)boronic acid
CID 159988311
6-bromo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
CID 121228962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate (CID 162517315) is tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2cc3cnn(C4CCCCO4)c3cc2Br)C1.
What is the InChIKey of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is LOHJONGDAPIPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(26)24-11-14(12-24)13-28-18-8-15-10-23-25(17(15)9-16(18)22)19-6-4-5-7-27-19/h8-10,14,19H,4-7,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 466.38 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 162517315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).