3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one

C21H16FNO5 — CID 177425154

IUPAC3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one
SMILESCOc1cc(OC)c2cc(-c3cc4ccc(F)cc4n(C)c3=O)c(=O)oc2c1
InChIInChI=1S/C21H16FNO5/c1-23-17-7-12(22)5-4-11(17)6-14(20(23)24)15-10-16-18(27-3)8-13(26-2)9-19(16)28-21(15)25/h4-10H,1-3H3
InChIKeyYDIKRJCDURUDMQ-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.47
Rot. Bonds3

About 3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one

3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one (PubChem CID 177425154) has the molecular formula C21H16FNO5 and a molecular weight of 381.36 g/mol. Its IUPAC name is 3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one
PubChem CID177425154
Molecular FormulaC21H16FNO5
Molecular Weight381.36 g/mol
Exact Mass381.10
IUPAC Name3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one
SMILESCOc1cc(OC)c2cc(-c3cc4ccc(F)cc4n(C)c3=O)c(=O)oc2c1
InChIInChI=1S/C21H16FNO5/c1-23-17-7-12(22)5-4-11(17)6-14(20(23)24)15-10-16-18(27-3)8-13(26-2)9-19(16)28-21(15)25/h4-10H,1-3H3
InChIKeyYDIKRJCDURUDMQ-UHFFFAOYSA-N
XLogP3.47
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one?
The IUPAC name of 3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one (CID 177425154) is 3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one.
What is the SMILES notation for 3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one?
The canonical SMILES for 3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one is COc1cc(OC)c2cc(-c3cc4ccc(F)cc4n(C)c3=O)c(=O)oc2c1.
What is the InChIKey of 3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one?
The InChIKey is YDIKRJCDURUDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO5/c1-23-17-7-12(22)5-4-11(17)6-14(20(23)24)15-10-16-18(27-3)8-13(26-2)9-19(16)28-21(15)25/h4-10H,1-3H3.
What are the key properties of 3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one?
3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one has a molecular weight of 381.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethoxy-2-oxochromen-3-yl)-7-fluoro-1-methylquinolin-2-one is sourced from PubChem (CID 177425154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).