2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

C20H27N3O5 — CID 146073977

IUPAC2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCOCCN1C(=O)C2CN(C(=O)CCc3cccc(OC)c3)CCCN2C1=O
InChIInChI=1S/C20H27N3O5/c1-27-12-11-23-19(25)17-14-21(9-4-10-22(17)20(23)26)18(24)8-7-15-5-3-6-16(13-15)28-2/h3,5-6,13,17H,4,7-12,14H2,1-2H3
InChIKeyHKMWQDPICPLPRI-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.14
Rot. Bonds7

About 2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (PubChem CID 146073977) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
PubChem CID146073977
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCOCCN1C(=O)C2CN(C(=O)CCc3cccc(OC)c3)CCCN2C1=O
InChIInChI=1S/C20H27N3O5/c1-27-12-11-23-19(25)17-14-21(9-4-10-22(17)20(23)26)18(24)8-7-15-5-3-6-16(13-15)28-2/h3,5-6,13,17H,4,7-12,14H2,1-2H3
InChIKeyHKMWQDPICPLPRI-UHFFFAOYSA-N
XLogP1.14
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione 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

8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
CID 146074014
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
(6S)-2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97124836
1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-one
CID 112536109
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
4-[3-(3-methoxyphenyl)propanoyl]-1,3-dimethylpiperazin-2-one
CID 110708267
3-(3-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739650
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110799357

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The IUPAC name of 2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (CID 146073977) is 2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.
What is the SMILES notation for 2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The canonical SMILES for 2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is COCCN1C(=O)C2CN(C(=O)CCc3cccc(OC)c3)CCCN2C1=O.
What is the InChIKey of 2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The InChIKey is HKMWQDPICPLPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-27-12-11-23-19(25)17-14-21(9-4-10-22(17)20(23)26)18(24)8-7-15-5-3-6-16(13-15)28-2/h3,5-6,13,17H,4,7-12,14H2,1-2H3.
What are the key properties of 2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione has a molecular weight of 389.45 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is sourced from PubChem (CID 146073977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).