8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine

C19H17N3O — CID 87228540

IUPAC8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine
SMILESC1=CC=CC=1c1cnc2c(n1)OCCN(Cc1ccccc1)C2
InChIInChI=1S/C19H17N3O/c1-2-6-15(7-3-1)13-22-10-11-23-19-18(14-22)20-12-17(21-19)16-8-4-5-9-16/h1-8,12H,10-11,13-14H2
InChIKeyOVBFDTFDARTLHB-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.98
Rot. Bonds3

About 8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine

8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine (PubChem CID 87228540) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine.

Molecular Properties

Compound Name8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine
PubChem CID87228540
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine
SMILESC1=CC=CC=1c1cnc2c(n1)OCCN(Cc1ccccc1)C2
InChIInChI=1S/C19H17N3O/c1-2-6-15(7-3-1)13-22-10-11-23-19-18(14-22)20-12-17(21-19)16-8-4-5-9-16/h1-8,12H,10-11,13-14H2
InChIKeyOVBFDTFDARTLHB-UHFFFAOYSA-N
XLogP2.98
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
The IUPAC name of 8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine (CID 87228540) is 8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine.
What is the SMILES notation for 8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
The canonical SMILES for 8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine is C1=CC=CC=1c1cnc2c(n1)OCCN(Cc1ccccc1)C2.
What is the InChIKey of 8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
The InChIKey is OVBFDTFDARTLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-2-6-15(7-3-1)13-22-10-11-23-19-18(14-22)20-12-17(21-19)16-8-4-5-9-16/h1-8,12H,10-11,13-14H2.
What are the key properties of 8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine has a molecular weight of 303.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine is sourced from PubChem (CID 87228540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).