3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

C21H20FN3O3 — CID 146915605

IUPAC3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2cccn(C)c2=O)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C21H20FN3O3/c1-20(2)12-21(28-4,9-13(10-23)18(20)26)17-16(8-14(22)11-24-17)15-6-5-7-25(3)19(15)27/h5-9,11H,12H2,1-4H3
InChIKeyACDYUDZESJKYCJ-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.88
Rot. Bonds3

About 3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 146915605) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID146915605
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2cccn(C)c2=O)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C21H20FN3O3/c1-20(2)12-21(28-4,9-13(10-23)18(20)26)17-16(8-14(22)11-24-17)15-6-5-7-25(3)19(15)27/h5-9,11H,12H2,1-4H3
InChIKeyACDYUDZESJKYCJ-UHFFFAOYSA-N
XLogP2.88
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 146915605) is 3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is COC1(c2ncc(F)cc2-c2cccn(C)c2=O)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is ACDYUDZESJKYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-20(2)12-21(28-4,9-13(10-23)18(20)26)17-16(8-14(22)11-24-17)15-6-5-7-25(3)19(15)27/h5-9,11H,12H2,1-4H3.
What are the key properties of 3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 381.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-(1-methyl-2-oxo-3-pyridinyl)-2-pyridinyl]-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 146915605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).