9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

C19H20ClN3 — CID 12665674

IUPAC9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCN1CCN2c3ccc(Cl)cc3C(c3ccccc3)=NCC2C1
InChIInChI=1S/C19H20ClN3/c1-22-9-10-23-16(13-22)12-21-19(14-5-3-2-4-6-14)17-11-15(20)7-8-18(17)23/h2-8,11,16H,9-10,12-13H2,1H3
InChIKeyKYQCNBBQKYANTG-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.31
Rot. Bonds1

About 9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (PubChem CID 12665674) has the molecular formula C19H20ClN3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
PubChem CID12665674
Molecular FormulaC19H20ClN3
Molecular Weight325.84 g/mol
Exact Mass325.13
IUPAC Name9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCN1CCN2c3ccc(Cl)cc3C(c3ccccc3)=NCC2C1
InChIInChI=1S/C19H20ClN3/c1-22-9-10-23-16(13-22)12-21-19(14-5-3-2-4-6-14)17-11-15(20)7-8-18(17)23/h2-8,11,16H,9-10,12-13H2,1H3
InChIKeyKYQCNBBQKYANTG-UHFFFAOYSA-N
XLogP3.31
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The IUPAC name of 9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (CID 12665674) is 9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is CN1CCN2c3ccc(Cl)cc3C(c3ccccc3)=NCC2C1.
What is the InChIKey of 9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The InChIKey is KYQCNBBQKYANTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3/c1-22-9-10-23-16(13-22)12-21-19(14-5-3-2-4-6-14)17-11-15(20)7-8-18(17)23/h2-8,11,16H,9-10,12-13H2,1H3.
What are the key properties of 9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine has a molecular weight of 325.84 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-methyl-7-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 12665674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).