8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione

C22H28N4O3 — CID 146068919

IUPAC8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCC(C)CN1C(=O)C2CN(C(=O)c3cccc4[nH]ccc34)CC(C)(C)CN2C1=O
InChIInChI=1S/C22H28N4O3/c1-14(2)10-25-20(28)18-11-24(12-22(3,4)13-26(18)21(25)29)19(27)16-6-5-7-17-15(16)8-9-23-17/h5-9,14,18,23H,10-13H2,1-4H3
InChIKeyPEFFFOVCYMFXRR-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.94
Rot. Bonds3

About 8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione

8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione (PubChem CID 146068919) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione.

Molecular Properties

Compound Name8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione
PubChem CID146068919
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCC(C)CN1C(=O)C2CN(C(=O)c3cccc4[nH]ccc34)CC(C)(C)CN2C1=O
InChIInChI=1S/C22H28N4O3/c1-14(2)10-25-20(28)18-11-24(12-22(3,4)13-26(18)21(25)29)19(27)16-6-5-7-17-15(16)8-9-23-17/h5-9,14,18,23H,10-13H2,1-4H3
InChIKeyPEFFFOVCYMFXRR-UHFFFAOYSA-N
XLogP2.94
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(furan-2-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione
CID 146068882
8-[2-(1H-indol-3-yl)acetyl]-2-(2-methoxyethyl)-6,6-dimethyl-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione
CID 146068869
(3-aminoazetidin-1-yl)-(1H-indol-4-yl)methanone
CID 65245171
[3-(1-aminoethyl)pyrrolidin-1-yl]-(1H-indol-4-yl)methanone
CID 103975888
azepan-1-yl(1H-indol-4-yl)methanone
CID 43582350
(2-ethylmorpholin-4-yl)-(1H-indol-4-yl)methanone
CID 43582924
1H-indol-4-yl-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968875
[4-(ethylaminomethyl)piperidin-1-yl]-(1H-indol-4-yl)methanone
CID 80550607
1H-indol-4-yl-(2-methylpiperidin-1-yl)methanone
CID 43582305
1H-indol-4-yl-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 126946391
2-[4-(1H-indole-4-carbonyl)morpholin-2-yl]acetic acid
CID 66434575
(2-ethylazepan-1-yl)-(1H-indol-4-yl)methanone
CID 115672309

Frequently Asked Questions

What is the IUPAC name of 8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione?
The IUPAC name of 8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione (CID 146068919) is 8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione.
What is the SMILES notation for 8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione?
The canonical SMILES for 8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione is CC(C)CN1C(=O)C2CN(C(=O)c3cccc4[nH]ccc34)CC(C)(C)CN2C1=O.
What is the InChIKey of 8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione?
The InChIKey is PEFFFOVCYMFXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14(2)10-25-20(28)18-11-24(12-22(3,4)13-26(18)21(25)29)19(27)16-6-5-7-17-15(16)8-9-23-17/h5-9,14,18,23H,10-13H2,1-4H3.
What are the key properties of 8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione?
8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione has a molecular weight of 396.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-indole-4-carbonyl)-6,6-dimethyl-2-(2-methylpropyl)-5,7,9,9a-tetrahydroimidazo[1,5-a][1,4]diazepine-1,3-dione is sourced from PubChem (CID 146068919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).