3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide

C13H10N4O2 — CID 117059320

IUPAC3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide
SMILESN#CC1=C(C(N)=O)NC(c2ccccc2)=CC(=O)N1
InChIInChI=1S/C13H10N4O2/c14-7-10-12(13(15)19)17-9(6-11(18)16-10)8-4-2-1-3-5-8/h1-6,17H,(H2,15,19)(H,16,18)
InChIKeyZOGDAZFTBFUGDA-UHFFFAOYSA-N
MW254.25 g/mol
LogP-0.03
Rot. Bonds2

About 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide

3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide (PubChem CID 117059320) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide.

Molecular Properties

Compound Name3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide
PubChem CID117059320
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide
SMILESN#CC1=C(C(N)=O)NC(c2ccccc2)=CC(=O)N1
InChIInChI=1S/C13H10N4O2/c14-7-10-12(13(15)19)17-9(6-11(18)16-10)8-4-2-1-3-5-8/h1-6,17H,(H2,15,19)(H,16,18)
InChIKeyZOGDAZFTBFUGDA-UHFFFAOYSA-N
XLogP-0.03
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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5-benzoyl-6-oxo-2-phenyl-1H-pyridine-3-carbonitrile
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3-methylimino-5-phenyl-1H-pyrrol-2-one
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CID 22361186

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide?
The IUPAC name of 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide (CID 117059320) is 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide.
What is the SMILES notation for 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide?
The canonical SMILES for 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide is N#CC1=C(C(N)=O)NC(c2ccccc2)=CC(=O)N1.
What is the InChIKey of 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide?
The InChIKey is ZOGDAZFTBFUGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-7-10-12(13(15)19)17-9(6-11(18)16-10)8-4-2-1-3-5-8/h1-6,17H,(H2,15,19)(H,16,18).
What are the key properties of 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide?
3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide has a molecular weight of 254.25 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide is sourced from PubChem (CID 117059320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).