1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione

C18H21FN2O3 — CID 172906014

IUPAC1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione
SMILESCOc1ccc(-n2ccn(CC3CCCCC3)c(=O)c2=O)cc1F
InChIInChI=1S/C18H21FN2O3/c1-24-16-8-7-14(11-15(16)19)21-10-9-20(17(22)18(21)23)12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3
InChIKeyXKTBNRFGCQKRBE-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.73
Rot. Bonds4

About 1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione

1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione (PubChem CID 172906014) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione
PubChem CID172906014
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione
SMILESCOc1ccc(-n2ccn(CC3CCCCC3)c(=O)c2=O)cc1F
InChIInChI=1S/C18H21FN2O3/c1-24-16-8-7-14(11-15(16)19)21-10-9-20(17(22)18(21)23)12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3
InChIKeyXKTBNRFGCQKRBE-UHFFFAOYSA-N
XLogP2.73
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-4-(3,4-difluorophenyl)pyrazine-2,3-dione
CID 163346803
1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione
CID 172906443
1-(cyclohexylmethyl)-4-(3-methylphenyl)pyrazine-2,3-dione
CID 163349752
1-(3-fluoro-4-methoxyphenyl)-4-methylpyrazine-2,3-dione
CID 172906025
1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione
CID 163346943
1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]pyrazine-2,3-dione
CID 7286781
1-(3,4-difluorophenyl)-4-(2-methylpropyl)pyrazine-2,3-dione
CID 30566111
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione
CID 95917526
(3R)-1-(cyclohexylmethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-amine
CID 51635194
2-[4-(3,4-difluorophenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 7286883
1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 142754617
3-cyclopentyl-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 43474035

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione?
The IUPAC name of 1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione (CID 172906014) is 1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione?
The canonical SMILES for 1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione is COc1ccc(-n2ccn(CC3CCCCC3)c(=O)c2=O)cc1F.
What is the InChIKey of 1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione?
The InChIKey is XKTBNRFGCQKRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-24-16-8-7-14(11-15(16)19)21-10-9-20(17(22)18(21)23)12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione?
1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione has a molecular weight of 332.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione is sourced from PubChem (CID 172906014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).