1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one

C22H31N3O5 — CID 156612266

IUPAC1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
SMILESCOCC(=O)N1CCN(C(=O)COc2ccccc2)CCNC(=O)C2CCCCC21
InChIInChI=1S/C22H31N3O5/c1-29-15-21(27)25-14-13-24(20(26)16-30-17-7-3-2-4-8-17)12-11-23-22(28)18-9-5-6-10-19(18)25/h2-4,7-8,18-19H,5-6,9-16H2,1H3,(H,23,28)
InChIKeyUQXNRBAFPGGHHA-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.06
Rot. Bonds5

About 1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one

1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one (PubChem CID 156612266) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one.

Molecular Properties

Compound Name1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
PubChem CID156612266
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
SMILESCOCC(=O)N1CCN(C(=O)COc2ccccc2)CCNC(=O)C2CCCCC21
InChIInChI=1S/C22H31N3O5/c1-29-15-21(27)25-14-13-24(20(26)16-30-17-7-3-2-4-8-17)12-11-23-22(28)18-9-5-6-10-19(18)25/h2-4,7-8,18-19H,5-6,9-16H2,1H3,(H,23,28)
InChIKeyUQXNRBAFPGGHHA-UHFFFAOYSA-N
XLogP1.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-chlorophenyl)acetyl]-1-(2-methoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
CID 156612236
3-methyl-4-(2-phenoxyacetyl)piperazin-2-one
CID 63079192
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(2-phenylmethoxyacetyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611876
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612148
(8aR,12aS)-1-[2-(2-methoxyethoxy)acetyl]-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
CID 110201278
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-[4-(2-methoxyethoxy)piperidin-1-yl]-2-phenoxyethanone
CID 91918267
1-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 56783112
1-[(2R)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 95293830

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The IUPAC name of 1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one (CID 156612266) is 1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one.
What is the SMILES notation for 1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The canonical SMILES for 1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one is COCC(=O)N1CCN(C(=O)COc2ccccc2)CCNC(=O)C2CCCCC21.
What is the InChIKey of 1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
The InChIKey is UQXNRBAFPGGHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-29-15-21(27)25-14-13-24(20(26)16-30-17-7-3-2-4-8-17)12-11-23-22(28)18-9-5-6-10-19(18)25/h2-4,7-8,18-19H,5-6,9-16H2,1H3,(H,23,28).
What are the key properties of 1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one?
1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one has a molecular weight of 417.51 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyacetyl)-4-(2-phenoxyacetyl)-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one is sourced from PubChem (CID 156612266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).