dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate

C17H14BrN3O4 — CID 168648469

IUPACdimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3[nH]ncc3cc2Br)C=CC=C1
InChIInChI=1S/C17H14BrN3O4/c1-24-16(22)11-5-3-4-6-21(15(11)17(23)25-2)14-8-13-10(7-12(14)18)9-19-20-13/h3-9H,1-2H3,(H,19,20)
InChIKeyONTCRFDTBUWYKH-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.82
Rot. Bonds3

About dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate

dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate (PubChem CID 168648469) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate
PubChem CID168648469
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Namedimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3[nH]ncc3cc2Br)C=CC=C1
InChIInChI=1S/C17H14BrN3O4/c1-24-16(22)11-5-3-4-6-21(15(11)17(23)25-2)14-8-13-10(7-12(14)18)9-19-20-13/h3-9H,1-2H3,(H,19,20)
InChIKeyONTCRFDTBUWYKH-UHFFFAOYSA-N
XLogP2.82
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate
CID 168647965
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168646515
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646039
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate
CID 168646749

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate (CID 168648469) is dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc3[nH]ncc3cc2Br)C=CC=C1.
What is the InChIKey of dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate?
The InChIKey is ONTCRFDTBUWYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-24-16(22)11-5-3-4-6-21(15(11)17(23)25-2)14-8-13-10(7-12(14)18)9-19-20-13/h3-9H,1-2H3,(H,19,20).
What are the key properties of dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate has a molecular weight of 404.22 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5-bromo-1H-indazol-6-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).