methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate

C17H18N2O3 — CID 706806

IUPACmethyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1
InChIInChI=1S/C17H18N2O3/c1-22-17(21)13-8-6-12(7-9-13)11-14-16(20)19-10-4-2-3-5-15(19)18-14/h6-9,11H,2-5,10H2,1H3/b14-11-
InChIKeyKZZVGTFNIUAIEA-KAMYIIQDSA-N
MW298.34 g/mol
LogP2.63
Rot. Bonds2

About methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate

methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate (PubChem CID 706806) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate
PubChem CID706806
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1
InChIInChI=1S/C17H18N2O3/c1-22-17(21)13-8-6-12(7-9-13)11-14-16(20)19-10-4-2-3-5-15(19)18-14/h6-9,11H,2-5,10H2,1H3/b14-11-
InChIKeyKZZVGTFNIUAIEA-KAMYIIQDSA-N
XLogP2.63
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate (CID 706806) is methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2\N=C3CCCCCN3C2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate?
The InChIKey is KZZVGTFNIUAIEA-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-22-17(21)13-8-6-12(7-9-13)11-14-16(20)19-10-4-2-3-5-15(19)18-14/h6-9,11H,2-5,10H2,1H3/b14-11-.
What are the key properties of methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate?
methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate has a molecular weight of 298.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate is sourced from PubChem (CID 706806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).