2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide

C13H17N3O2 — CID 171488301

IUPAC2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide
SMILESNC(=O)c1ccc2c(c1)COCC1CNCCN21
InChIInChI=1S/C13H17N3O2/c14-13(17)9-1-2-12-10(5-9)7-18-8-11-6-15-3-4-16(11)12/h1-2,5,11,15H,3-4,6-8H2,(H2,14,17)
InChIKeyNEODHJHLAKARCJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.09
Rot. Bonds1

About 2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide

2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide (PubChem CID 171488301) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide.

Molecular Properties

Compound Name2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide
PubChem CID171488301
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide
SMILESNC(=O)c1ccc2c(c1)COCC1CNCCN21
InChIInChI=1S/C13H17N3O2/c14-13(17)9-1-2-12-10(5-9)7-18-8-11-6-15-3-4-16(11)12/h1-2,5,11,15H,3-4,6-8H2,(H2,14,17)
InChIKeyNEODHJHLAKARCJ-UHFFFAOYSA-N
XLogP0.09
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide with MolForge

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Related Compounds

1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1]benzazepine-9-carboxylic acid
CID 68801411
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CID 155139792
1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 84620557
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CID 84751024
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide
CID 63092111
6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 140650305
6-propan-2-yl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxaline-8-carboxylic acid
CID 84642188
1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine
CID 18520561
1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-8-carbonitrile
CID 162434267
8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride
CID 164523347
2,4,4a,5,6,7-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
CID 84672460
1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride
CID 18520560

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide?
The IUPAC name of 2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide (CID 171488301) is 2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide.
What is the SMILES notation for 2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide?
The canonical SMILES for 2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide is NC(=O)c1ccc2c(c1)COCC1CNCCN21.
What is the InChIKey of 2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide?
The InChIKey is NEODHJHLAKARCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-13(17)9-1-2-12-10(5-9)7-18-8-11-6-15-3-4-16(11)12/h1-2,5,11,15H,3-4,6-8H2,(H2,14,17).
What are the key properties of 2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide?
2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][4,1]benzoxazepine-9-carboxamide is sourced from PubChem (CID 171488301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).