3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

C26H29FN4O4S — CID 1146449

About 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 1146449) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
• PubChem CID: 1146449
• Molecular Formula: C26H29FN4O4S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.19
• IUPAC Name: 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
• SMILES: O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)Nc1ccc(F)cc1)OCCO3
• InChI: InChI=1S/C26H29FN4O4S/c27-20-2-4-21(5-3-20)28-26(36)31(7-1-6-30-8-10-33-11-9-30)17-19-14-18-15-23-24(35-13-12-34-23)16-22(18)29-25(19)32/h2-5,14-16H,1,6-13,17H2,(H,28,36)(H,29,32)
• InChIKey: YUAQMIWQKIAONV-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 79.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 1146449) is 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

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

The canonical SMILES for 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)Nc1ccc(F)cc1)OCCO3.

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

The InChIKey is YUAQMIWQKIAONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c27-20-2-4-21(5-3-20)28-26(36)31(7-1-6-30-8-10-33-11-9-30)17-19-14-18-15-23-24(35-13-12-34-23)16-22(18)29-25(19)32/h2-5,14-16H,1,6-13,17H2,(H,28,36)(H,29,32).

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

3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea has a molecular weight of 512.61 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is sourced from PubChem (CID 1146449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).