4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile

C16H17FN2O3 — CID 110448568

IUPAC4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(F)c2c(c1)C(C#N)N(C1CCC(O)CC1)C2=O
InChIInChI=1S/C16H17FN2O3/c1-22-11-6-12-14(8-18)19(9-2-4-10(20)5-3-9)16(21)15(12)13(17)7-11/h6-7,9-10,14,20H,2-5H2,1H3
InChIKeyGKKLIYJEHSQBOJ-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.16
Rot. Bonds2

About 4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile

4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448568) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is 4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448568
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(F)c2c(c1)C(C#N)N(C1CCC(O)CC1)C2=O
InChIInChI=1S/C16H17FN2O3/c1-22-11-6-12-14(8-18)19(9-2-4-10(20)5-3-9)16(21)15(12)13(17)7-11/h6-7,9-10,14,20H,2-5H2,1H3
InChIKeyGKKLIYJEHSQBOJ-UHFFFAOYSA-N
XLogP2.16
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
CID 110449328
4-fluoro-6-methoxy-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448584
2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448617
2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110449005
4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448810
1-(2-fluoro-5-methoxyphenyl)piperidin-4-ol
CID 70198128
4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448520
cyclopropyl-(2,6-difluoro-4-methoxyphenyl)methanol
CID 61099955
2-(2-fluoro-4-methoxyphenyl)cycloheptan-1-one
CID 103396633
4-(2-fluoro-5-methoxyanilino)cyclohexan-1-ol
CID 106594816
8-(2,6-difluoro-4-methoxyphenyl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
CID 176549382
2-acetyl-6-fluoro-4-methoxybenzonitrile
CID 131604971

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110448568) is 4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile is COc1cc(F)c2c(c1)C(C#N)N(C1CCC(O)CC1)C2=O.
What is the InChIKey of 4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is GKKLIYJEHSQBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-22-11-6-12-14(8-18)19(9-2-4-10(20)5-3-9)16(21)15(12)13(17)7-11/h6-7,9-10,14,20H,2-5H2,1H3.
What are the key properties of 4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 304.32 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).