(4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine

C17H19N3O — CID 53241125

IUPAC(4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
SMILESc1cncc(-c2cccc3c2OCC[C@H]2CNCCN32)c1
InChIInChI=1S/C17H19N3O/c1-4-15(13-3-2-7-18-11-13)17-16(5-1)20-9-8-19-12-14(20)6-10-21-17/h1-5,7,11,14,19H,6,8-10,12H2/t14-/m0/s1
InChIKeyKGFQVLSYFCFHQS-AWEZNQCLSA-N
MW281.36 g/mol
LogP2.31
Rot. Bonds1

About (4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine

(4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine (PubChem CID 53241125) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is (4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine.

Molecular Properties

Compound Name(4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
PubChem CID53241125
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name(4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
SMILESc1cncc(-c2cccc3c2OCC[C@H]2CNCCN32)c1
InChIInChI=1S/C17H19N3O/c1-4-15(13-3-2-7-18-11-13)17-16(5-1)20-9-8-19-12-14(20)6-10-21-17/h1-5,7,11,14,19H,6,8-10,12H2/t14-/m0/s1
InChIKeyKGFQVLSYFCFHQS-AWEZNQCLSA-N
XLogP2.31
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
The IUPAC name of (4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine (CID 53241125) is (4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine.
What is the SMILES notation for (4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
The canonical SMILES for (4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine is c1cncc(-c2cccc3c2OCC[C@H]2CNCCN32)c1.
What is the InChIKey of (4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
The InChIKey is KGFQVLSYFCFHQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O/c1-4-15(13-3-2-7-18-11-13)17-16(5-1)20-9-8-19-12-14(20)6-10-21-17/h1-5,7,11,14,19H,6,8-10,12H2/t14-/m0/s1.
What are the key properties of (4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
(4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine has a molecular weight of 281.36 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine is sourced from PubChem (CID 53241125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).