amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium

C22H26FN3O2S — CID 175992671

IUPACamino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium
SMILESCC(=CC(C)(C)[S+](N)[O-])c1cc(F)cc2c(C#N)c(C)c(C3CCCOC3)nc12
InChIInChI=1S/C22H26FN3O2S/c1-13(10-22(3,4)29(25)27)17-8-16(23)9-18-19(11-24)14(2)20(26-21(17)18)15-6-5-7-28-12-15/h8-10,15H,5-7,12,25H2,1-4H3
InChIKeyGOWXGAQSEGDANH-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.25
Rot. Bonds4

About amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium

amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium (PubChem CID 175992671) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium.

Molecular Properties

Compound Nameamino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium
PubChem CID175992671
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Nameamino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium
SMILESCC(=CC(C)(C)[S+](N)[O-])c1cc(F)cc2c(C#N)c(C)c(C3CCCOC3)nc12
InChIInChI=1S/C22H26FN3O2S/c1-13(10-22(3,4)29(25)27)17-8-16(23)9-18-19(11-24)14(2)20(26-21(17)18)15-6-5-7-28-12-15/h8-10,15H,5-7,12,25H2,1-4H3
InChIKeyGOWXGAQSEGDANH-UHFFFAOYSA-N
XLogP4.25
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium?
The IUPAC name of amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium (CID 175992671) is amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium.
What is the SMILES notation for amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium?
The canonical SMILES for amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium is CC(=CC(C)(C)[S+](N)[O-])c1cc(F)cc2c(C#N)c(C)c(C3CCCOC3)nc12.
What is the InChIKey of amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium?
The InChIKey is GOWXGAQSEGDANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-13(10-22(3,4)29(25)27)17-8-16(23)9-18-19(11-24)14(2)20(26-21(17)18)15-6-5-7-28-12-15/h8-10,15H,5-7,12,25H2,1-4H3.
What are the key properties of amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium?
amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium has a molecular weight of 415.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium is sourced from PubChem (CID 175992671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).