(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

C16H16N2O3 — CID 764788

IUPAC(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)N=C2CCCCCN12
InChIInChI=1S/C16H16N2O3/c19-16-12(17-15-4-2-1-3-7-18(15)16)8-11-5-6-13-14(9-11)21-10-20-13/h5-6,8-9H,1-4,7,10H2/b12-8-
InChIKeyUPYBEVNNQTZKOS-WQLSENKSSA-N
MW284.32 g/mol
LogP2.57
Rot. Bonds1

About (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 764788) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID764788
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)N=C2CCCCCN12
InChIInChI=1S/C16H16N2O3/c19-16-12(17-15-4-2-1-3-7-18(15)16)8-11-5-6-13-14(9-11)21-10-20-13/h5-6,8-9H,1-4,7,10H2/b12-8-
InChIKeyUPYBEVNNQTZKOS-WQLSENKSSA-N
XLogP2.57
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 764788) is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is O=C1/C(=C/c2ccc3c(c2)OCO3)N=C2CCCCCN12.
What is the InChIKey of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is UPYBEVNNQTZKOS-WQLSENKSSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-16-12(17-15-4-2-1-3-7-18(15)16)8-11-5-6-13-14(9-11)21-10-20-13/h5-6,8-9H,1-4,7,10H2/b12-8-.
What are the key properties of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 284.32 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 764788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).