3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one

C22H19FN4O2 — CID 58574138

IUPAC3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
SMILESO=c1c2ccc(-c3nnc(-c4ccc(F)cc4)o3)cc2nc2n1CCCCCC2
InChIInChI=1S/C22H19FN4O2/c23-16-9-6-14(7-10-16)20-25-26-21(29-20)15-8-11-17-18(13-15)24-19-5-3-1-2-4-12-27(19)22(17)28/h6-11,13H,1-5,12H2
InChIKeyGPZXVABGVFAVKO-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.37
Rot. Bonds2

About 3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one

3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one (PubChem CID 58574138) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
PubChem CID58574138
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
SMILESO=c1c2ccc(-c3nnc(-c4ccc(F)cc4)o3)cc2nc2n1CCCCCC2
InChIInChI=1S/C22H19FN4O2/c23-16-9-6-14(7-10-16)20-25-26-21(29-20)15-8-11-17-18(13-15)24-19-5-3-1-2-4-12-27(19)22(17)28/h6-11,13H,1-5,12H2
InChIKeyGPZXVABGVFAVKO-UHFFFAOYSA-N
XLogP4.37
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The IUPAC name of 3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one (CID 58574138) is 3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one is O=c1c2ccc(-c3nnc(-c4ccc(F)cc4)o3)cc2nc2n1CCCCCC2.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
The InChIKey is GPZXVABGVFAVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-16-9-6-14(7-10-16)20-25-26-21(29-20)15-8-11-17-18(13-15)24-19-5-3-1-2-4-12-27(19)22(17)28/h6-11,13H,1-5,12H2.
What are the key properties of 3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one?
3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one has a molecular weight of 390.42 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one is sourced from PubChem (CID 58574138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).