3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one

C20H15N3O6 — CID 90509059

IUPAC3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC(c4nc(-c5ccco5)no4)C3)c(=O)oc12
InChIInChI=1S/C20H15N3O6/c1-26-14-5-2-4-11-8-13(20(25)28-16(11)14)19(24)23-9-12(10-23)18-21-17(22-29-18)15-6-3-7-27-15/h2-8,12H,9-10H2,1H3
InChIKeyRZJZHJXZGVFXHU-UHFFFAOYSA-N
MW393.36 g/mol
LogP2.68
Rot. Bonds4

About 3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one

3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one (PubChem CID 90509059) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one
PubChem CID90509059
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Name3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC(c4nc(-c5ccco5)no4)C3)c(=O)oc12
InChIInChI=1S/C20H15N3O6/c1-26-14-5-2-4-11-8-13(20(25)28-16(11)14)19(24)23-9-12(10-23)18-21-17(22-29-18)15-6-3-7-27-15/h2-8,12H,9-10H2,1H3
InChIKeyRZJZHJXZGVFXHU-UHFFFAOYSA-N
XLogP2.68
TPSA111.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one (CID 90509059) is 3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CC(c4nc(-c5ccco5)no4)C3)c(=O)oc12.
What is the InChIKey of 3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one?
The InChIKey is RZJZHJXZGVFXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6/c1-26-14-5-2-4-11-8-13(20(25)28-16(11)14)19(24)23-9-12(10-23)18-21-17(22-29-18)15-6-3-7-27-15/h2-8,12H,9-10H2,1H3.
What are the key properties of 3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one?
3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one has a molecular weight of 393.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one is sourced from PubChem (CID 90509059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).