3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one

C16H17FN2O2 — CID 66906463

IUPAC3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one
SMILESCCC1(CC)OC(=O)c2ccc(F)cc2C1n1ccnc1
InChIInChI=1S/C16H17FN2O2/c1-3-16(4-2)14(19-8-7-18-10-19)13-9-11(17)5-6-12(13)15(20)21-16/h5-10,14H,3-4H2,1-2H3
InChIKeyXPJHRBOAJKOVMR-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.34
Rot. Bonds3

About 3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one

3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one (PubChem CID 66906463) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one.

Molecular Properties

Compound Name3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one
PubChem CID66906463
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one
SMILESCCC1(CC)OC(=O)c2ccc(F)cc2C1n1ccnc1
InChIInChI=1S/C16H17FN2O2/c1-3-16(4-2)14(19-8-7-18-10-19)13-9-11(17)5-6-12(13)15(20)21-16/h5-10,14H,3-4H2,1-2H3
InChIKeyXPJHRBOAJKOVMR-UHFFFAOYSA-N
XLogP3.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one?
The IUPAC name of 3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one (CID 66906463) is 3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one.
What is the SMILES notation for 3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one?
The canonical SMILES for 3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one is CCC1(CC)OC(=O)c2ccc(F)cc2C1n1ccnc1.
What is the InChIKey of 3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one?
The InChIKey is XPJHRBOAJKOVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-3-16(4-2)14(19-8-7-18-10-19)13-9-11(17)5-6-12(13)15(20)21-16/h5-10,14H,3-4H2,1-2H3.
What are the key properties of 3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one?
3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one has a molecular weight of 288.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-6-fluoro-4-imidazol-1-yl-4H-isochromen-1-one is sourced from PubChem (CID 66906463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).