tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate

C18H24BrN3O2 — CID 178042915

IUPACtert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(Br)c3ccccc32)CC1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)21-11-6-7-13(10-12-21)22-15-9-5-4-8-14(15)16(19)20-22/h4-5,8-9,13H,6-7,10-12H2,1-3H3
InChIKeyLXVGAQOTHZFRNB-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.76
Rot. Bonds1

About tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate

tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate (PubChem CID 178042915) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
PubChem CID178042915
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Nametert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(Br)c3ccccc32)CC1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)21-11-6-7-13(10-12-21)22-15-9-5-4-8-14(15)16(19)20-22/h4-5,8-9,13H,6-7,10-12H2,1-3H3
InChIKeyLXVGAQOTHZFRNB-UHFFFAOYSA-N
XLogP4.76
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 178043117
tert-butyl 3-(3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 130248062
tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
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tert-butyl 3-(4-amino-3-bromopyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 146608405
tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate
CID 155679472
tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
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tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
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[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid
CID 175503575
tert-butyl 4-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376245
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
tert-butyl (3S)-3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate (CID 178042915) is tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2nc(Br)c3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate?
The InChIKey is LXVGAQOTHZFRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)21-11-6-7-13(10-12-21)22-15-9-5-4-8-14(15)16(19)20-22/h4-5,8-9,13H,6-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate?
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 178042915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).