(2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one

C29H35N3O4 — CID 91157574

About (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one

(2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 91157574) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one
• PubChem CID: 91157574
• Molecular Formula: C29H35N3O4
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.26
• IUPAC Name: (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one
• SMILES: CC[C@H]1COc2ccc3nc(C)ccc3c2O1.O=C1COc2ccc(CCC3CCNCC3)cc2N1
• InChI: InChI=1S/C15H20N2O2.C14H15NO2/c18-15-10-19-14-4-3-12(9-13(14)17-15)2-1-11-5-7-16-8-6-11;1-3-10-8-16-13-7-6-12-11(14(13)17-10)5-4-9(2)15-12/h3-4,9,11,16H,1-2,5-8,10H2,(H,17,18);4-7,10H,3,8H2,1-2H3/t;10-/m.0/s1
• InChIKey: FLKFMAAWTZQIDS-CICJTZRQSA-N
• XLogP: 5.04
• TPSA: 81.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one?

The IUPAC name of (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one (CID 91157574) is (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one?

The canonical SMILES for (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one is CC[C@H]1COc2ccc3nc(C)ccc3c2O1.O=C1COc2ccc(CCC3CCNCC3)cc2N1.

What is the InChIKey of (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one?

The InChIKey is FLKFMAAWTZQIDS-CICJTZRQSA-N. The full InChI is InChI=1S/C15H20N2O2.C14H15NO2/c18-15-10-19-14-4-3-12(9-13(14)17-15)2-1-11-5-7-16-8-6-11;1-3-10-8-16-13-7-6-12-11(14(13)17-10)5-4-9(2)15-12/h3-4,9,11,16H,1-2,5-8,10H2,(H,17,18);4-7,10H,3,8H2,1-2H3/t;10-/m.0/s1.

What are the key properties of (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one?

(2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 489.62 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethyl-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;6-(2-piperidin-4-ylethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 91157574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).