3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid

C25H26FN3O4 — CID 69230187

About 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid

3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid (PubChem CID 69230187) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid
• PubChem CID: 69230187
• Molecular Formula: C25H26FN3O4
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.19
• IUPAC Name: 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid
• SMILES: Cc1ccc2c3c(ccc2n1)OC[C@@H](CN(CCCN1CCc2cc(F)ccc21)C(=O)O)O3
• InChI: InChI=1S/C25H26FN3O4/c1-16-3-5-20-21(27-16)6-8-23-24(20)33-19(15-32-23)14-29(25(30)31)11-2-10-28-12-9-17-13-18(26)4-7-22(17)28/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,30,31)/t19-/m1/s1
• InChIKey: QQKNLRBQIWGKJO-LJQANCHMSA-N
• XLogP: 4.25
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid?

The IUPAC name of 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid (CID 69230187) is 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid.

What is the SMILES notation for 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid?

The canonical SMILES for 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid is Cc1ccc2c3c(ccc2n1)OC[C@@H](CN(CCCN1CCc2cc(F)ccc21)C(=O)O)O3.

What is the InChIKey of 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid?

The InChIKey is QQKNLRBQIWGKJO-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-16-3-5-20-21(27-16)6-8-23-24(20)33-19(15-32-23)14-29(25(30)31)11-2-10-28-12-9-17-13-18(26)4-7-22(17)28/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,30,31)/t19-/m1/s1.

What are the key properties of 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid?

3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid has a molecular weight of 451.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-fluoro-2,3-dihydroindol-1-yl)propyl-[[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 69230187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).