5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione

C17H21N3O2 — CID 135221980

IUPAC5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione
SMILESNCCCCN1C(=O)CC(=O)NC2=c3ccccc3=CCC21
InChIInChI=1S/C17H21N3O2/c18-9-3-4-10-20-14-8-7-12-5-1-2-6-13(12)17(14)19-15(21)11-16(20)22/h1-2,5-7,14H,3-4,8-11,18H2,(H,19,21)
InChIKeyINYHGVOARLKKMZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP-0.56
Rot. Bonds4

About 5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione

5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione (PubChem CID 135221980) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione
PubChem CID135221980
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione
SMILESNCCCCN1C(=O)CC(=O)NC2=c3ccccc3=CCC21
InChIInChI=1S/C17H21N3O2/c18-9-3-4-10-20-14-8-7-12-5-1-2-6-13(12)17(14)19-15(21)11-16(20)22/h1-2,5-7,14H,3-4,8-11,18H2,(H,19,21)
InChIKeyINYHGVOARLKKMZ-UHFFFAOYSA-N
XLogP-0.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione (CID 135221980) is 5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione is NCCCCN1C(=O)CC(=O)NC2=c3ccccc3=CCC21.
What is the InChIKey of 5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione?
The InChIKey is INYHGVOARLKKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c18-9-3-4-10-20-14-8-7-12-5-1-2-6-13(12)17(14)19-15(21)11-16(20)22/h1-2,5-7,14H,3-4,8-11,18H2,(H,19,21).
What are the key properties of 5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione?
5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione has a molecular weight of 299.37 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-5a,6-dihydro-1H-benzo[i][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 135221980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).