7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C15H16N2O4 — CID 81317062

IUPAC7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1CCC(C(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)O1
InChIInChI=1S/C15H16N2O4/c1-8-2-5-12(21-8)15(20)9-3-4-10-11(6-9)17-14(19)7-13(18)16-10/h3-4,6,8,12H,2,5,7H2,1H3,(H,16,18)(H,17,19)
InChIKeyYCCBYSYCQZEYKG-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.72
Rot. Bonds2

About 7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 81317062) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID81317062
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1CCC(C(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)O1
InChIInChI=1S/C15H16N2O4/c1-8-2-5-12(21-8)15(20)9-3-4-10-11(6-9)17-14(19)7-13(18)16-10/h3-4,6,8,12H,2,5,7H2,1H3,(H,16,18)(H,17,19)
InChIKeyYCCBYSYCQZEYKG-UHFFFAOYSA-N
XLogP1.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(cyclopentanecarbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 43338771
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone
CID 81330010
5-(oxirane-2-carbonyl)-1,3-dihydroindol-2-one
CID 116826431
5-(oxolane-2-carbonyl)-1,3-dihydroindol-2-one
CID 43160614
(3-ethylphenyl)-(5-methyloxolan-2-yl)methanone
CID 115788879
(3-cyclobutylphenyl)-(5-methyloxolan-2-yl)methanone
CID 115814724
5-(2-methyloxolane-3-carbonyl)-1,3-dihydroindol-2-one
CID 79759211
(4-ethoxyphenyl)-(5-methyloxolan-2-yl)methanone
CID 81330105
(5-methyloxolan-2-yl)-(2,4,5-trimethylphenyl)methanone
CID 114975854
cis-(1R,2S)-2-(2-oxo-1,3-dihydroindole-5-carbonyl)cyclobutane-1-carboxylic acid
CID 22827913
5-(cyclopentanecarbonyl)-1,3-dihydroindol-2-one
CID 43160619
7-(3,3,3-trifluoropropanoyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 43338769

Frequently Asked Questions

What is the IUPAC name of 7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 81317062) is 7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione is CC1CCC(C(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)O1.
What is the InChIKey of 7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is YCCBYSYCQZEYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-8-2-5-12(21-8)15(20)9-3-4-10-11(6-9)17-14(19)7-13(18)16-10/h3-4,6,8,12H,2,5,7H2,1H3,(H,16,18)(H,17,19).
What are the key properties of 7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 288.30 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methyloxolane-2-carbonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 81317062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).