N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

C23H15N3O4 — CID 16917380

IUPACN-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)o1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C23H15N3O4/c27-21(24-23-26-25-20(30-23)12-14-6-2-1-3-7-14)18-13-17-16-9-5-4-8-15(16)10-11-19(17)29-22(18)28/h1-11,13H,12H2,(H,24,26,27)
InChIKeyKNXNFGRKHOXKQN-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.17
Rot. Bonds4

About N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide

N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 16917380) has the molecular formula C23H15N3O4 and a molecular weight of 397.39 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
PubChem CID16917380
Molecular FormulaC23H15N3O4
Molecular Weight397.39 g/mol
Exact Mass397.11
IUPAC NameN-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
SMILESO=C(Nc1nnc(Cc2ccccc2)o1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C23H15N3O4/c27-21(24-23-26-25-20(30-23)12-14-6-2-1-3-7-14)18-13-17-16-9-5-4-8-15(16)10-11-19(17)29-22(18)28/h1-11,13H,12H2,(H,24,26,27)
InChIKeyKNXNFGRKHOXKQN-UHFFFAOYSA-N
XLogP4.17
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 16917551
3-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide
CID 43973484
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 43974028
3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide
CID 43974843
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 41226071
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 43976714
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 53323751
3-oxo-N-pyridin-4-ylbenzo[f]chromene-2-carboxamide
CID 2266147
N-[5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 43977553
3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide
CID 878985
N-(5-methyl-1,2-oxazol-3-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 19154798
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-2,5-dichlorothiophene-3-carboxamide
CID 16917381

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?
The IUPAC name of N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide (CID 16917380) is N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is O=C(Nc1nnc(Cc2ccccc2)o1)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?
The InChIKey is KNXNFGRKHOXKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O4/c27-21(24-23-26-25-20(30-23)12-14-6-2-1-3-7-14)18-13-17-16-9-5-4-8-15(16)10-11-19(17)29-22(18)28/h1-11,13H,12H2,(H,24,26,27).
What are the key properties of N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide?
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 16917380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).