3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea

C25H27FN4O4 — CID 1442216

About 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea

3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 1442216) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
• PubChem CID: 1442216
• Molecular Formula: C25H27FN4O4
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.20
• IUPAC Name: 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
• SMILES: O=C(Nc1ccc(F)cc1)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C25H27FN4O4/c26-19-3-5-20(6-4-19)27-25(32)30(10-9-29-7-1-2-8-29)16-18-13-17-14-22-23(34-12-11-33-22)15-21(17)28-24(18)31/h3-6,13-15H,1-2,7-12,16H2,(H,27,32)(H,28,31)
• InChIKey: KGBTXLDOHXYFKN-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?

The IUPAC name of 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 1442216) is 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea.

What is the SMILES notation for 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?

The canonical SMILES for 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea is O=C(Nc1ccc(F)cc1)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

What is the InChIKey of 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?

The InChIKey is KGBTXLDOHXYFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-19-3-5-20(6-4-19)27-25(32)30(10-9-29-7-1-2-8-29)16-18-13-17-14-22-23(34-12-11-33-22)15-21(17)28-24(18)31/h3-6,13-15H,1-2,7-12,16H2,(H,27,32)(H,28,31).

What are the key properties of 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?

3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 466.51 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 1442216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).