10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

C20H20ClN3O — CID 67250200

IUPAC10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CNCCN2c2cc(C=Cc3cccc(Cl)c3)ccc2N1
InChIInChI=1S/C20H20ClN3O/c21-16-3-1-2-14(10-16)4-5-15-6-7-18-19(11-15)24-9-8-22-13-17(24)12-20(25)23-18/h1-7,10-11,17,22H,8-9,12-13H2,(H,23,25)
InChIKeyGJZKILVNRMUNLT-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.63
Rot. Bonds2

About 10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (PubChem CID 67250200) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
PubChem CID67250200
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CNCCN2c2cc(C=Cc3cccc(Cl)c3)ccc2N1
InChIInChI=1S/C20H20ClN3O/c21-16-3-1-2-14(10-16)4-5-15-6-7-18-19(11-15)24-9-8-22-13-17(24)12-20(25)23-18/h1-7,10-11,17,22H,8-9,12-13H2,(H,23,25)
InChIKeyGJZKILVNRMUNLT-UHFFFAOYSA-N
XLogP3.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The IUPAC name of 10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (CID 67250200) is 10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for 10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is O=C1CC2CNCCN2c2cc(C=Cc3cccc(Cl)c3)ccc2N1.
What is the InChIKey of 10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The InChIKey is GJZKILVNRMUNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-16-3-1-2-14(10-16)4-5-15-6-7-18-19(11-15)24-9-8-22-13-17(24)12-20(25)23-18/h1-7,10-11,17,22H,8-9,12-13H2,(H,23,25).
What are the key properties of 10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one has a molecular weight of 353.85 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(3-chlorophenyl)ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 67250200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).