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

C17H14ClN3O4 — CID 168647965

IUPACdimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3[nH]ncc3cc2Cl)C=CC=C1
InChIInChI=1S/C17H14ClN3O4/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)
InChIKeyZCGHDSDKAZBEEK-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.71
Rot. Bonds3

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

dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate (PubChem CID 168647965) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate
PubChem CID168647965
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Namedimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3[nH]ncc3cc2Cl)C=CC=C1
InChIInChI=1S/C17H14ClN3O4/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)
InChIKeyZCGHDSDKAZBEEK-UHFFFAOYSA-N
XLogP2.71
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate (CID 168647965) is dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc3[nH]ncc3cc2Cl)C=CC=C1.
What is the InChIKey of dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate?
The InChIKey is ZCGHDSDKAZBEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/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-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate has a molecular weight of 359.77 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).