3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine

C25H28FN3O2 — CID 69163346

About 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine

3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine (PubChem CID 69163346) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine
• PubChem CID: 69163346
• Molecular Formula: C25H28FN3O2
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.22
• IUPAC Name: 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine
• SMILES: Cc1ccc2c3c(ccc2n1)OC[C@H](CN1c2ccc(F)cc2CCC1CCCN)O3
• InChI: InChI=1S/C25H28FN3O2/c1-16-4-8-21-22(28-16)9-11-24-25(21)31-20(15-30-24)14-29-19(3-2-12-27)7-5-17-13-18(26)6-10-23(17)29/h4,6,8-11,13,19-20H,2-3,5,7,12,14-15,27H2,1H3/t19?,20-/m0/s1
• InChIKey: AXVYODYWIMRLTL-ANYOKISRSA-N
• XLogP: 4.38
• TPSA: 60.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine?

The IUPAC name of 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine (CID 69163346) is 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine.

What is the SMILES notation for 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine?

The canonical SMILES for 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine is Cc1ccc2c3c(ccc2n1)OC[C@H](CN1c2ccc(F)cc2CCC1CCCN)O3.

What is the InChIKey of 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine?

The InChIKey is AXVYODYWIMRLTL-ANYOKISRSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-16-4-8-21-22(28-16)9-11-24-25(21)31-20(15-30-24)14-29-19(3-2-12-27)7-5-17-13-18(26)6-10-23(17)29/h4,6,8-11,13,19-20H,2-3,5,7,12,14-15,27H2,1H3/t19?,20-/m0/s1.

What are the key properties of 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine?

3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine has a molecular weight of 421.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-fluoro-1-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-2-yl]propan-1-amine is sourced from PubChem (CID 69163346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).