9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine

C15H22ClN3 — CID 66769814

IUPAC9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
SMILESCCN1CCC2CN(C)CCN2c2ccc(Cl)cc21
InChIInChI=1S/C15H22ClN3/c1-3-18-7-6-13-11-17(2)8-9-19(13)14-5-4-12(16)10-15(14)18/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyIDDPCPNMEITPJO-UHFFFAOYSA-N
MW279.81 g/mol
LogP2.69
Rot. Bonds1

About 9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine

9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine (PubChem CID 66769814) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine.

Molecular Properties

Compound Name9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
PubChem CID66769814
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
SMILESCCN1CCC2CN(C)CCN2c2ccc(Cl)cc21
InChIInChI=1S/C15H22ClN3/c1-3-18-7-6-13-11-17(2)8-9-19(13)14-5-4-12(16)10-15(14)18/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyIDDPCPNMEITPJO-UHFFFAOYSA-N
XLogP2.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
The IUPAC name of 9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine (CID 66769814) is 9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine.
What is the SMILES notation for 9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
The canonical SMILES for 9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine is CCN1CCC2CN(C)CCN2c2ccc(Cl)cc21.
What is the InChIKey of 9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
The InChIKey is IDDPCPNMEITPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-3-18-7-6-13-11-17(2)8-9-19(13)14-5-4-12(16)10-15(14)18/h4-5,10,13H,3,6-9,11H2,1-2H3.
What are the key properties of 9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine has a molecular weight of 279.81 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine is sourced from PubChem (CID 66769814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).