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

C23H14FN3O4 — CID 16917551

IUPACN-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
SMILESO=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C23H14FN3O4/c24-15-8-5-13(6-9-15)11-20-26-27-23(31-20)25-21(28)18-12-17-16-4-2-1-3-14(16)7-10-19(17)30-22(18)29/h1-10,12H,11H2,(H,25,27,28)
InChIKeyWPIYTIVAENYUJM-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.31
Rot. Bonds4

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

N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 16917551) has the molecular formula C23H14FN3O4 and a molecular weight of 415.38 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
PubChem CID16917551
Molecular FormulaC23H14FN3O4
Molecular Weight415.38 g/mol
Exact Mass415.10
IUPAC NameN-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
SMILESO=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C23H14FN3O4/c24-15-8-5-13(6-9-15)11-20-26-27-23(31-20)25-21(28)18-12-17-16-4-2-1-3-14(16)7-10-19(17)30-22(18)29/h1-10,12H,11H2,(H,25,27,28)
InChIKeyWPIYTIVAENYUJM-UHFFFAOYSA-N
XLogP4.31
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (CID 16917551) is N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is O=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
The InChIKey is WPIYTIVAENYUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O4/c24-15-8-5-13(6-9-15)11-20-26-27-23(31-20)25-21(28)18-12-17-16-4-2-1-3-14(16)7-10-19(17)30-22(18)29/h1-10,12H,11H2,(H,25,27,28).
What are the key properties of N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 415.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 16917551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).