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

C26H22N2O3 — CID 1034128

IUPAC[1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate
SMILESO=C(Oc1ccc2ccccc2c1/C=C1\N=C2CCCCCN2C1=O)c1ccccc1
InChIInChI=1S/C26H22N2O3/c29-25-22(27-24-13-5-2-8-16-28(24)25)17-21-20-12-7-6-9-18(20)14-15-23(21)31-26(30)19-10-3-1-4-11-19/h1,3-4,6-7,9-12,14-15,17H,2,5,8,13,16H2/b22-17-
InChIKeyQWVOPXLLRDJFJH-XLNRJJMWSA-N
MW410.47 g/mol
LogP5.21
Rot. Bonds3

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

[1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate (PubChem CID 1034128) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is [1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate
PubChem CID1034128
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name[1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate
SMILESO=C(Oc1ccc2ccccc2c1/C=C1\N=C2CCCCCN2C1=O)c1ccccc1
InChIInChI=1S/C26H22N2O3/c29-25-22(27-24-13-5-2-8-16-28(24)25)17-21-20-12-7-6-9-18(20)14-15-23(21)31-26(30)19-10-3-1-4-11-19/h1,3-4,6-7,9-12,14-15,17H,2,5,8,13,16H2/b22-17-
InChIKeyQWVOPXLLRDJFJH-XLNRJJMWSA-N
XLogP5.21
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.21
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 [1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate?
The IUPAC name of [1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate (CID 1034128) is [1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate.
What is the SMILES notation for [1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate?
The canonical SMILES for [1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate is O=C(Oc1ccc2ccccc2c1/C=C1\N=C2CCCCCN2C1=O)c1ccccc1.
What is the InChIKey of [1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate?
The InChIKey is QWVOPXLLRDJFJH-XLNRJJMWSA-N. The full InChI is InChI=1S/C26H22N2O3/c29-25-22(27-24-13-5-2-8-16-28(24)25)17-21-20-12-7-6-9-18(20)14-15-23(21)31-26(30)19-10-3-1-4-11-19/h1,3-4,6-7,9-12,14-15,17H,2,5,8,13,16H2/b22-17-.
What are the key properties of [1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate?
[1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate has a molecular weight of 410.47 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate is sourced from PubChem (CID 1034128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).