[2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate

C17H18N2O3 — CID 1493029

IUPAC[2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C1/N=C2CCCCCN2C1=O
InChIInChI=1S/C17H18N2O3/c1-12(20)22-15-8-5-4-7-13(15)11-14-17(21)19-10-6-2-3-9-16(19)18-14/h4-5,7-8,11H,2-3,6,9-10H2,1H3/b14-11+
InChIKeyOPFXZFBQUCVXPB-SDNWHVSQSA-N
MW298.34 g/mol
LogP2.77
Rot. Bonds2

About [2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate

[2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate (PubChem CID 1493029) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate
PubChem CID1493029
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=C1/N=C2CCCCCN2C1=O
InChIInChI=1S/C17H18N2O3/c1-12(20)22-15-8-5-4-7-13(15)11-14-17(21)19-10-6-2-3-9-16(19)18-14/h4-5,7-8,11H,2-3,6,9-10H2,1H3/b14-11+
InChIKeyOPFXZFBQUCVXPB-SDNWHVSQSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate (CID 1493029) is [2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccccc1/C=C1/N=C2CCCCCN2C1=O.
What is the InChIKey of [2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate?
The InChIKey is OPFXZFBQUCVXPB-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12(20)22-15-8-5-4-7-13(15)11-14-17(21)19-10-6-2-3-9-16(19)18-14/h4-5,7-8,11H,2-3,6,9-10H2,1H3/b14-11+.
What are the key properties of [2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate?
[2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate has a molecular weight of 298.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 1493029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).