ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate

C17H20N2O3 — CID 135604706

IUPACethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(c1O)CC(c1ccccc1)CCC2
InChIInChI=1S/C17H20N2O3/c1-2-22-17(21)15-16(20)19-11-13(9-6-10-14(19)18-15)12-7-4-3-5-8-12/h3-5,7-8,13,20H,2,6,9-11H2,1H3
InChIKeyVUMLOUJAXKYYLR-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.89
Rot. Bonds3

About ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate

ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate (PubChem CID 135604706) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate
PubChem CID135604706
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(c1O)CC(c1ccccc1)CCC2
InChIInChI=1S/C17H20N2O3/c1-2-22-17(21)15-16(20)19-11-13(9-6-10-14(19)18-15)12-7-4-3-5-8-12/h3-5,7-8,13,20H,2,6,9-11H2,1H3
InChIKeyVUMLOUJAXKYYLR-UHFFFAOYSA-N
XLogP2.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate with MolForge

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Related Compounds

ethyl 3-hydroxy-6-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate
CID 135604704
3,6-diphenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 12764913
ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate
CID 90608416
ethyl 1,5-diphenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 122367862
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
ethyl 4-(6-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl)piperazine-1-carboxylate
CID 46080879
ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 61385455
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
ethyl 3-cyclopropylimidazo[1,2-a]pyridine-2-carboxylate
CID 67953969
ethyl 2-(3-phenylpyrrolidin-1-yl)propanoate
CID 62070395
ethyl 6-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate
CID 138646151
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate (CID 135604706) is ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate is CCOC(=O)c1nc2n(c1O)CC(c1ccccc1)CCC2.
What is the InChIKey of ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate?
The InChIKey is VUMLOUJAXKYYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-22-17(21)15-16(20)19-11-13(9-6-10-14(19)18-15)12-7-4-3-5-8-12/h3-5,7-8,13,20H,2,6,9-11H2,1H3.
What are the key properties of ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate?
ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 135604706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).