3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride

C20H25Cl2N3 — CID 3058327

IUPAC3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride
SMILESCc1ccc2c(c1)C(c1ccccc1)=NCC1CN(C)CCN21.Cl.Cl
InChIInChI=1S/C20H23N3.2ClH/c1-15-8-9-19-18(12-15)20(16-6-4-3-5-7-16)21-13-17-14-22(2)10-11-23(17)19;;/h3-9,12,17H,10-11,13-14H2,1-2H3;2*1H
InChIKeyPSKUQQDBFSAJRE-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.81
Rot. Bonds1

About 3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride

3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride (PubChem CID 3058327) has the molecular formula C20H25Cl2N3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride.

Molecular Properties

Compound Name3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride
PubChem CID3058327
Molecular FormulaC20H25Cl2N3
Molecular Weight378.35 g/mol
Exact Mass377.14
IUPAC Name3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride
SMILESCc1ccc2c(c1)C(c1ccccc1)=NCC1CN(C)CCN21.Cl.Cl
InChIInChI=1S/C20H23N3.2ClH/c1-15-8-9-19-18(12-15)20(16-6-4-3-5-7-16)21-13-17-14-22(2)10-11-23(17)19;;/h3-9,12,17H,10-11,13-14H2,1-2H3;2*1H
InChIKeyPSKUQQDBFSAJRE-UHFFFAOYSA-N
XLogP3.81
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride?
The IUPAC name of 3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride (CID 3058327) is 3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride.
What is the SMILES notation for 3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride?
The canonical SMILES for 3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride is Cc1ccc2c(c1)C(c1ccccc1)=NCC1CN(C)CCN21.Cl.Cl.
What is the InChIKey of 3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride?
The InChIKey is PSKUQQDBFSAJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3.2ClH/c1-15-8-9-19-18(12-15)20(16-6-4-3-5-7-16)21-13-17-14-22(2)10-11-23(17)19;;/h3-9,12,17H,10-11,13-14H2,1-2H3;2*1H.
What are the key properties of 3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride?
3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride has a molecular weight of 378.35 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine;dihydrochloride is sourced from PubChem (CID 3058327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).