8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

C21H26ClN3O3 — CID 154579301

IUPAC8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESO=C(Cc1ccccc1Cl)N1CCCN2C(=O)N(C3CCCCC3)C(=O)C2C1
InChIInChI=1S/C21H26ClN3O3/c22-17-10-5-4-7-15(17)13-19(26)23-11-6-12-24-18(14-23)20(27)25(21(24)28)16-8-2-1-3-9-16/h4-5,7,10,16,18H,1-3,6,8-9,11-14H2
InChIKeyXXDIRAWOJNFDND-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.08
Rot. Bonds3

About 8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (PubChem CID 154579301) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.

Molecular Properties

Compound Name8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
PubChem CID154579301
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESO=C(Cc1ccccc1Cl)N1CCCN2C(=O)N(C3CCCCC3)C(=O)C2C1
InChIInChI=1S/C21H26ClN3O3/c22-17-10-5-4-7-15(17)13-19(26)23-11-6-12-24-18(14-23)20(27)25(21(24)28)16-8-2-1-3-9-16/h4-5,7,10,16,18H,1-3,6,8-9,11-14H2
InChIKeyXXDIRAWOJNFDND-UHFFFAOYSA-N
XLogP3.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-aminopiperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 102978347
3-[1-[2-(2-chlorophenyl)acetyl]pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 126853836
9-[2-(2-chlorophenyl)acetyl]-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
CID 154579931
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63396274
1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone
CID 80677513
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
(9aR)-2-[2-(2-chlorophenyl)acetyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 125176540
2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
N,2-dicyclohexyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 85006133
2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 138382667
1-[2-(2-chlorophenyl)acetyl]-N-cyclopentylpiperidine-3-sulfonamide
CID 126767287
2-(2-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746322

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The IUPAC name of 8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (CID 154579301) is 8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.
What is the SMILES notation for 8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The canonical SMILES for 8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is O=C(Cc1ccccc1Cl)N1CCCN2C(=O)N(C3CCCCC3)C(=O)C2C1.
What is the InChIKey of 8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The InChIKey is XXDIRAWOJNFDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c22-17-10-5-4-7-15(17)13-19(26)23-11-6-12-24-18(14-23)20(27)25(21(24)28)16-8-2-1-3-9-16/h4-5,7,10,16,18H,1-3,6,8-9,11-14H2.
What are the key properties of 8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione has a molecular weight of 403.91 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-chlorophenyl)acetyl]-2-cyclohexyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is sourced from PubChem (CID 154579301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).