dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate

C19H19BrN2O4 — CID 168647875

IUPACdimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)c3c2CNCC3)C=CC=C1
InChIInChI=1S/C19H19BrN2O4/c1-25-18(23)13-5-3-4-10-22(17(13)19(24)26-2)16-7-6-15(20)12-8-9-21-11-14(12)16/h3-7,10,21H,8-9,11H2,1-2H3
InChIKeyMXJGAYRYYAUSFQ-UHFFFAOYSA-N
MW419.28 g/mol
LogP2.58
Rot. Bonds3

About dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate

dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate (PubChem CID 168647875) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate
PubChem CID168647875
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Namedimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)c3c2CNCC3)C=CC=C1
InChIInChI=1S/C19H19BrN2O4/c1-25-18(23)13-5-3-4-10-22(17(13)19(24)26-2)16-7-6-15(20)12-8-9-21-11-14(12)16/h3-7,10,21H,8-9,11H2,1-2H3
InChIKeyMXJGAYRYYAUSFQ-UHFFFAOYSA-N
XLogP2.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate (CID 168647875) is dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Br)c3c2CNCC3)C=CC=C1.
What is the InChIKey of dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate?
The InChIKey is MXJGAYRYYAUSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-25-18(23)13-5-3-4-10-22(17(13)19(24)26-2)16-7-6-15(20)12-8-9-21-11-14(12)16/h3-7,10,21H,8-9,11H2,1-2H3.
What are the key properties of dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(5-bromo-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate has a molecular weight of 419.28 g/mol, XLogP of 2.58, 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-1,2,3,4-tetrahydroisoquinolin-8-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).