2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide

C28H25FN4O6 — CID 146438788

About 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide

2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide (PubChem CID 146438788) has the molecular formula C28H25FN4O6 and a molecular weight of 532.53 g/mol. Its IUPAC name is 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide.

Molecular Properties

• Compound Name: 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide
• PubChem CID: 146438788
• Molecular Formula: C28H25FN4O6
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.18
• IUPAC Name: 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide
• SMILES: C[C@@H](NC(=O)Nc1ccc(Oc2ccnc3cc(OCC(N)=O)c4c(c23)OCCO4)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C28H25FN4O6/c1-16(17-2-4-18(29)5-3-17)32-28(35)33-19-6-8-20(9-7-19)39-22-10-11-31-21-14-23(38-15-24(30)34)26-27(25(21)22)37-13-12-36-26/h2-11,14,16H,12-13,15H2,1H3,(H2,30,34)(H2,32,33,35)/t16-/m1/s1
• InChIKey: QGSSNZDHSSQTDY-MRXNPFEDSA-N
• XLogP: 4.68
• TPSA: 134.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide?

The IUPAC name of 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide (CID 146438788) is 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide.

What is the SMILES notation for 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide?

The canonical SMILES for 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide is C[C@@H](NC(=O)Nc1ccc(Oc2ccnc3cc(OCC(N)=O)c4c(c23)OCCO4)cc1)c1ccc(F)cc1.

What is the InChIKey of 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide?

The InChIKey is QGSSNZDHSSQTDY-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H25FN4O6/c1-16(17-2-4-18(29)5-3-17)32-28(35)33-19-6-8-20(9-7-19)39-22-10-11-31-21-14-23(38-15-24(30)34)26-27(25(21)22)37-13-12-36-26/h2-11,14,16H,12-13,15H2,1H3,(H2,30,34)(H2,32,33,35)/t16-/m1/s1.

What are the key properties of 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide?

2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide has a molecular weight of 532.53 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoylamino]phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]acetamide is sourced from PubChem (CID 146438788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).