2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C13H17N3O2 — CID 163292691

IUPAC2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCC(C)C1C(=O)Nc2ccccc2CN1C(N)=O
InChIInChI=1S/C13H17N3O2/c1-8(2)11-12(17)15-10-6-4-3-5-9(10)7-16(11)13(14)18/h3-6,8,11H,7H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyQDPMQTAIWOHTRI-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.54
Rot. Bonds1

About 2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 163292691) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
PubChem CID163292691
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCC(C)C1C(=O)Nc2ccccc2CN1C(N)=O
InChIInChI=1S/C13H17N3O2/c1-8(2)11-12(17)15-10-6-4-3-5-9(10)7-16(11)13(14)18/h3-6,8,11H,7H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyQDPMQTAIWOHTRI-UHFFFAOYSA-N
XLogP1.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of 2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 163292691) is 2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for 2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for 2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CC(C)C1C(=O)Nc2ccccc2CN1C(N)=O.
What is the InChIKey of 2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is QDPMQTAIWOHTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(2)11-12(17)15-10-6-4-3-5-9(10)7-16(11)13(14)18/h3-6,8,11H,7H2,1-2H3,(H2,14,18)(H,15,17).
What are the key properties of 2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 163292691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).