6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine

C21H22ClN3O — CID 54100466

IUPAC6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)N=C(N1CCN3CCCC[C@@H]3C1)c1ccccc1O2
InChIInChI=1S/C21H22ClN3O/c22-15-8-9-20-18(13-15)23-21(17-6-1-2-7-19(17)26-20)25-12-11-24-10-4-3-5-16(24)14-25/h1-2,6-9,13,16H,3-5,10-12,14H2/t16-/m1/s1
InChIKeyNAEFQJRJMXVKKN-MRXNPFEDSA-N
MW367.88 g/mol
LogP4.69
Rot. Bonds

About 6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine

6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine (PubChem CID 54100466) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine
PubChem CID54100466
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)N=C(N1CCN3CCCC[C@@H]3C1)c1ccccc1O2
InChIInChI=1S/C21H22ClN3O/c22-15-8-9-20-18(13-15)23-21(17-6-1-2-7-19(17)26-20)25-12-11-24-10-4-3-5-16(24)14-25/h1-2,6-9,13,16H,3-5,10-12,14H2/t16-/m1/s1
InChIKeyNAEFQJRJMXVKKN-MRXNPFEDSA-N
XLogP4.69
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine (CID 54100466) is 6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine is Clc1ccc2c(c1)N=C(N1CCN3CCCC[C@@H]3C1)c1ccccc1O2.
What is the InChIKey of 6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine?
The InChIKey is NAEFQJRJMXVKKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22ClN3O/c22-15-8-9-20-18(13-15)23-21(17-6-1-2-7-19(17)26-20)25-12-11-24-10-4-3-5-16(24)14-25/h1-2,6-9,13,16H,3-5,10-12,14H2/t16-/m1/s1.
What are the key properties of 6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine?
6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine has a molecular weight of 367.88 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 54100466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).