dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate

C18H15N3O4 — CID 168650107

IUPACdimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3ncncc23)C=CC=C1
InChIInChI=1S/C18H15N3O4/c1-24-17(22)12-6-3-4-9-21(16(12)18(23)25-2)15-8-5-7-14-13(15)10-19-11-20-14/h3-11H,1-2H3
InChIKeyYUAJFWULOAWGPC-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.12
Rot. Bonds3

About dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate

dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate (PubChem CID 168650107) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate
PubChem CID168650107
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Namedimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3ncncc23)C=CC=C1
InChIInChI=1S/C18H15N3O4/c1-24-17(22)12-6-3-4-9-21(16(12)18(23)25-2)15-8-5-7-14-13(15)10-19-11-20-14/h3-11H,1-2H3
InChIKeyYUAJFWULOAWGPC-UHFFFAOYSA-N
XLogP2.12
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646984
dimethyl 1-(2-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate
CID 168649975
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate
CID 168646749
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate
CID 168647656
dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate
CID 168646759
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate (CID 168650107) is dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc3ncncc23)C=CC=C1.
What is the InChIKey of dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate?
The InChIKey is YUAJFWULOAWGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-24-17(22)12-6-3-4-9-21(16(12)18(23)25-2)15-8-5-7-14-13(15)10-19-11-20-14/h3-11H,1-2H3.
What are the key properties of dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate?
dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate has a molecular weight of 337.34 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate is sourced from PubChem (CID 168650107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).