1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

C22H20FN5OS — CID 3216457

IUPAC1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESCC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C22H20FN5OS/c1-13-7-8-14-11-15(23)9-10-17(14)28(13)19(29)12-30-22-24-21-20(25-26-22)16-5-3-4-6-18(16)27(21)2/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyITTOLLNSVZXGBU-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.12
Rot. Bonds3

About 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (PubChem CID 3216457) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
PubChem CID3216457
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESCC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C22H20FN5OS/c1-13-7-8-14-11-15(23)9-10-17(14)28(13)19(29)12-30-22-24-21-20(25-26-22)16-5-3-4-6-18(16)27(21)2/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyITTOLLNSVZXGBU-UHFFFAOYSA-N
XLogP4.12
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (CID 3216457) is 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc2c3ccccc3n(C)c2n1.
What is the InChIKey of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The InChIKey is ITTOLLNSVZXGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-13-7-8-14-11-15(23)9-10-17(14)28(13)19(29)12-30-22-24-21-20(25-26-22)16-5-3-4-6-18(16)27(21)2/h3-6,9-11,13H,7-8,12H2,1-2H3.
What are the key properties of 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone has a molecular weight of 421.50 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3216457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).