(4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine

C12H16ClN3 — CID 71268113

IUPAC(4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine
SMILESClc1ccc2c(c1)N1CCNC[C@@H]1CCN2
InChIInChI=1S/C12H16ClN3/c13-9-1-2-11-12(7-9)16-6-5-14-8-10(16)3-4-15-11/h1-2,7,10,14-15H,3-6,8H2/t10-/m0/s1
InChIKeyZYWCCZFKSYKSJN-JTQLQIEISA-N
MW237.73 g/mol
LogP1.93
Rot. Bonds

About (4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine

(4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine (PubChem CID 71268113) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is (4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine.

Molecular Properties

Compound Name(4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine
PubChem CID71268113
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name(4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine
SMILESClc1ccc2c(c1)N1CCNC[C@@H]1CCN2
InChIInChI=1S/C12H16ClN3/c13-9-1-2-11-12(7-9)16-6-5-14-8-10(16)3-4-15-11/h1-2,7,10,14-15H,3-6,8H2/t10-/m0/s1
InChIKeyZYWCCZFKSYKSJN-JTQLQIEISA-N
XLogP1.93
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine?
The IUPAC name of (4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine (CID 71268113) is (4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine.
What is the SMILES notation for (4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine?
The canonical SMILES for (4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine is Clc1ccc2c(c1)N1CCNC[C@@H]1CCN2.
What is the InChIKey of (4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine?
The InChIKey is ZYWCCZFKSYKSJN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16ClN3/c13-9-1-2-11-12(7-9)16-6-5-14-8-10(16)3-4-15-11/h1-2,7,10,14-15H,3-6,8H2/t10-/m0/s1.
What are the key properties of (4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine?
(4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine has a molecular weight of 237.73 g/mol, XLogP of 1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine is sourced from PubChem (CID 71268113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).