8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane

C23H27F2N3O — CID 158061811

IUPAC8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane
SMILESC.C[C@H]1C[C@@H](CC(=O)CC2CC2(F)F)C[C@@H](c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C22H23F2N3O.CH4/c1-13-6-14(9-18(28)10-17-11-22(17,23)24)8-16(7-13)19-3-2-15(12-25)20-21(19)27-5-4-26-20;/h2-5,13-14,16-17H,6-11H2,1H3;1H4/t13-,14+,16-,17?;/m0./s1
InChIKeyFKSXFTFRVHBNCW-IWLWVRKHSA-N
MW399.49 g/mol
LogP5.66
Rot. Bonds5

About 8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane

8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane (PubChem CID 158061811) has the molecular formula C23H27F2N3O and a molecular weight of 399.49 g/mol. Its IUPAC name is 8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane.

Molecular Properties

Compound Name8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane
PubChem CID158061811
Molecular FormulaC23H27F2N3O
Molecular Weight399.49 g/mol
Exact Mass399.21
IUPAC Name8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane
SMILESC.C[C@H]1C[C@@H](CC(=O)CC2CC2(F)F)C[C@@H](c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C22H23F2N3O.CH4/c1-13-6-14(9-18(28)10-17-11-22(17,23)24)8-16(7-13)19-3-2-15(12-25)20-21(19)27-5-4-26-20;/h2-5,13-14,16-17H,6-11H2,1H3;1H4/t13-,14+,16-,17?;/m0./s1
InChIKeyFKSXFTFRVHBNCW-IWLWVRKHSA-N
XLogP5.66
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane?
The IUPAC name of 8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane (CID 158061811) is 8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane.
What is the SMILES notation for 8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane?
The canonical SMILES for 8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane is C.C[C@H]1C[C@@H](CC(=O)CC2CC2(F)F)C[C@@H](c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of 8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane?
The InChIKey is FKSXFTFRVHBNCW-IWLWVRKHSA-N. The full InChI is InChI=1S/C22H23F2N3O.CH4/c1-13-6-14(9-18(28)10-17-11-22(17,23)24)8-16(7-13)19-3-2-15(12-25)20-21(19)27-5-4-26-20;/h2-5,13-14,16-17H,6-11H2,1H3;1H4/t13-,14+,16-,17?;/m0./s1.
What are the key properties of 8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane?
8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane has a molecular weight of 399.49 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,3R,5S)-3-[3-(2,2-difluorocyclopropyl)-2-oxopropyl]-5-methylcyclohexyl]quinoxaline-5-carbonitrile;methane is sourced from PubChem (CID 158061811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).