[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

C23H26FNO5 — CID 9198974

About [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (PubChem CID 9198974) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

• Compound Name: [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
• PubChem CID: 9198974
• Molecular Formula: C23H26FNO5
• Molecular Weight: 415.46 g/mol
• Exact Mass: 415.18
• IUPAC Name: [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
• SMILES: CC(C)[C@@H](NC(=O)COC(=O)Cc1ccc(F)cc1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H26FNO5/c1-15(2)23(17-6-9-19-20(13-17)29-11-3-10-28-19)25-21(26)14-30-22(27)12-16-4-7-18(24)8-5-16/h4-9,13,15,23H,3,10-12,14H2,1-2H3,(H,25,26)/t23-/m1/s1
• InChIKey: RSIRHZMTTYBHFN-HSZRJFAPSA-N
• XLogP: 3.59
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.46
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?

The IUPAC name of [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (CID 9198974) is [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.

What is the SMILES notation for [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?

The canonical SMILES for [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is CC(C)[C@@H](NC(=O)COC(=O)Cc1ccc(F)cc1)c1ccc2c(c1)OCCCO2.

What is the InChIKey of [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?

The InChIKey is RSIRHZMTTYBHFN-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-15(2)23(17-6-9-19-20(13-17)29-11-3-10-28-19)25-21(26)14-30-22(27)12-16-4-7-18(24)8-5-16/h4-9,13,15,23H,3,10-12,14H2,1-2H3,(H,25,26)/t23-/m1/s1.

What are the key properties of [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?

[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 415.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 9198974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).