methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate

C23H25N2O2+ — CID 24998206

IUPACmethyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1
InChIInChI=1S/C23H25N2O2/c1-27-23(26)20-13-11-18(12-14-20)16-24-17-21(19-8-4-2-5-9-19)25-15-7-3-6-10-22(24)25/h2,4-5,8-9,11-14,17H,3,6-7,10,15-16H2,1H3/q+1
InChIKeyYDSFHVGQUZIAOL-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.00
Rot. Bonds4

About methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate

methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate (PubChem CID 24998206) has the molecular formula C23H25N2O2+ and a molecular weight of 361.47 g/mol. Its IUPAC name is methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate
PubChem CID24998206
Molecular FormulaC23H25N2O2+
Molecular Weight361.47 g/mol
Exact Mass361.19
IUPAC Namemethyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1
InChIInChI=1S/C23H25N2O2/c1-27-23(26)20-13-11-18(12-14-20)16-24-17-21(19-8-4-2-5-9-19)25-15-7-3-6-10-22(24)25/h2,4-5,8-9,11-14,17H,3,6-7,10,15-16H2,1H3/q+1
InChIKeyYDSFHVGQUZIAOL-UHFFFAOYSA-N
XLogP4.00
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate (CID 24998206) is methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate is COC(=O)c1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1.
What is the InChIKey of methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate?
The InChIKey is YDSFHVGQUZIAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O2/c1-27-23(26)20-13-11-18(12-14-20)16-24-17-21(19-8-4-2-5-9-19)25-15-7-3-6-10-22(24)25/h2,4-5,8-9,11-14,17H,3,6-7,10,15-16H2,1H3/q+1.
What are the key properties of methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate?
methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate has a molecular weight of 361.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate is sourced from PubChem (CID 24998206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).