6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine

C20H20ClN3O — CID 70284076

IUPAC6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine
SMILESClc1cccc2c1Oc1ccccc1N=C2N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C20H20ClN3O/c21-16-7-3-6-15-19(16)25-18-9-2-1-8-17(18)22-20(15)24-12-11-23-10-4-5-14(23)13-24/h1-3,6-9,14H,4-5,10-13H2/t14-/m1/s1
InChIKeySTQUZLFBJPDKHJ-CQSZACIVSA-N
MW353.85 g/mol
LogP4.30
Rot. Bonds

About 6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine

6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine (PubChem CID 70284076) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine
PubChem CID70284076
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine
SMILESClc1cccc2c1Oc1ccccc1N=C2N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C20H20ClN3O/c21-16-7-3-6-15-19(16)25-18-9-2-1-8-17(18)22-20(15)24-12-11-23-10-4-5-14(23)13-24/h1-3,6-9,14H,4-5,10-13H2/t14-/m1/s1
InChIKeySTQUZLFBJPDKHJ-CQSZACIVSA-N
XLogP4.30
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine (CID 70284076) is 6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine is Clc1cccc2c1Oc1ccccc1N=C2N1CCN2CCC[C@@H]2C1.
What is the InChIKey of 6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine?
The InChIKey is STQUZLFBJPDKHJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-16-7-3-6-15-19(16)25-18-9-2-1-8-17(18)22-20(15)24-12-11-23-10-4-5-14(23)13-24/h1-3,6-9,14H,4-5,10-13H2/t14-/m1/s1.
What are the key properties of 6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine?
6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine has a molecular weight of 353.85 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-10-chlorobenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 70284076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).