8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one

C17H15N3O5 — CID 129416514

IUPAC8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC[C@H](c4ncon4)C3)c(=O)oc12
InChIInChI=1S/C17H15N3O5/c1-23-13-4-2-3-10-7-12(17(22)25-14(10)13)16(21)20-6-5-11(8-20)15-18-9-24-19-15/h2-4,7,9,11H,5-6,8H2,1H3/t11-/m0/s1
InChIKeyDORQOCCCENJJOR-NSHDSACASA-N
MW341.32 g/mol
LogP1.81
Rot. Bonds3

About 8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one

8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one (PubChem CID 129416514) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one
PubChem CID129416514
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC[C@H](c4ncon4)C3)c(=O)oc12
InChIInChI=1S/C17H15N3O5/c1-23-13-4-2-3-10-7-12(17(22)25-14(10)13)16(21)20-6-5-11(8-20)15-18-9-24-19-15/h2-4,7,9,11H,5-6,8H2,1H3/t11-/m0/s1
InChIKeyDORQOCCCENJJOR-NSHDSACASA-N
XLogP1.81
TPSA98.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one
CID 90641579
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one
CID 121017574
8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 99987932
3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 122268144
3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 1070822
3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one
CID 3137792
2-(2-methoxyphenyl)-1-[(3R)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 124891776
3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one
CID 90509059
1-(8-methoxy-2-oxochromene-3-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 26462498

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The IUPAC name of 8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one (CID 129416514) is 8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one is COc1cccc2cc(C(=O)N3CC[C@H](c4ncon4)C3)c(=O)oc12.
What is the InChIKey of 8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The InChIKey is DORQOCCCENJJOR-NSHDSACASA-N. The full InChI is InChI=1S/C17H15N3O5/c1-23-13-4-2-3-10-7-12(17(22)25-14(10)13)16(21)20-6-5-11(8-20)15-18-9-24-19-15/h2-4,7,9,11H,5-6,8H2,1H3/t11-/m0/s1.
What are the key properties of 8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one?
8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one has a molecular weight of 341.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[(3S)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 129416514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).