9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one

C17H23N3O3 — CID 146074087

IUPAC9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
SMILESCOc1cccc(CC(=O)N2CCCN3CCNC(=O)C3C2)c1
InChIInChI=1S/C17H23N3O3/c1-23-14-5-2-4-13(10-14)11-16(21)20-8-3-7-19-9-6-18-17(22)15(19)12-20/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,18,22)
InChIKeyZRUHCRCXJJGKFW-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.27
Rot. Bonds3

About 9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one

9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one (PubChem CID 146074087) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
PubChem CID146074087
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
SMILESCOc1cccc(CC(=O)N2CCCN3CCNC(=O)C3C2)c1
InChIInChI=1S/C17H23N3O3/c1-23-14-5-2-4-13(10-14)11-16(21)20-8-3-7-19-9-6-18-17(22)15(19)12-20/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,18,22)
InChIKeyZRUHCRCXJJGKFW-UHFFFAOYSA-N
XLogP0.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one with MolForge

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Related Compounds

2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612148
4-[2-(3-methoxyphenyl)acetyl]-3-phenylpiperazin-2-one
CID 110728500
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 92599382
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 120727726
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
(3R,5R)-3-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-5-methyloxolan-2-one
CID 95587043
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one (CID 146074087) is 9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one is COc1cccc(CC(=O)N2CCCN3CCNC(=O)C3C2)c1.
What is the InChIKey of 9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one?
The InChIKey is ZRUHCRCXJJGKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-23-14-5-2-4-13(10-14)11-16(21)20-8-3-7-19-9-6-18-17(22)15(19)12-20/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,18,22).
What are the key properties of 9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one?
9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one has a molecular weight of 317.39 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 146074087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).