2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide

C15H21N3O — CID 129409111

IUPAC2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide
SMILESNC(=O)CN1C[C@@H]2CCCCCN2c2ccccc21
InChIInChI=1S/C15H21N3O/c16-15(19)11-17-10-12-6-2-1-5-9-18(12)14-8-4-3-7-13(14)17/h3-4,7-8,12H,1-2,5-6,9-11H2,(H2,16,19)/t12-/m0/s1
InChIKeyAVHDQRQTDMRGMS-LBPRGKRZSA-N
MW259.35 g/mol
LogP1.74
Rot. Bonds2

About 2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide

2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide (PubChem CID 129409111) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide.

Molecular Properties

Compound Name2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide
PubChem CID129409111
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide
SMILESNC(=O)CN1C[C@@H]2CCCCCN2c2ccccc21
InChIInChI=1S/C15H21N3O/c16-15(19)11-17-10-12-6-2-1-5-9-18(12)14-8-4-3-7-13(14)17/h3-4,7-8,12H,1-2,5-6,9-11H2,(H2,16,19)/t12-/m0/s1
InChIKeyAVHDQRQTDMRGMS-LBPRGKRZSA-N
XLogP1.74
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide with MolForge

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Related Compounds

(4-cyclohexyl-2,3-dihydroquinoxalin-1-yl)-pyrrolidin-1-ylmethanone
CID 170439418
1-(2-amino-2-oxoethyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565297
2-(1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide
CID 12858040
[(6aS)-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-5-yl]-[3-(methoxymethyl)-1-methylpyrazol-4-yl]methanone
CID 129488106
2-[1-(2-amino-2-oxoethyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80578328
2-[(4S)-4-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 125478003
2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine
CID 13380222
3-(1-cyclohexyl-4H-quinolin-3-yl)propanamide
CID 68541371
(8aS)-2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-imine
CID 127039854
4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide
CID 20943474
5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline
CID 10488339
1-[2-(hydroxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 43121111

Frequently Asked Questions

What is the IUPAC name of 2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide?
The IUPAC name of 2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide (CID 129409111) is 2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide.
What is the SMILES notation for 2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide?
The canonical SMILES for 2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide is NC(=O)CN1C[C@@H]2CCCCCN2c2ccccc21.
What is the InChIKey of 2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide?
The InChIKey is AVHDQRQTDMRGMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O/c16-15(19)11-17-10-12-6-2-1-5-9-18(12)14-8-4-3-7-13(14)17/h3-4,7-8,12H,1-2,5-6,9-11H2,(H2,16,19)/t12-/m0/s1.
What are the key properties of 2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide?
2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide has a molecular weight of 259.35 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aS)-6a,7,8,9,10,11-hexahydro-6H-azepino[1,2-a]quinoxalin-5-yl]acetamide is sourced from PubChem (CID 129409111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).