N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

C25H21ClFN3O3 — CID 142677280

About N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (PubChem CID 142677280) has the molecular formula C25H21ClFN3O3 and a molecular weight of 465.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
• PubChem CID: 142677280
• Molecular Formula: C25H21ClFN3O3
• Molecular Weight: 465.91 g/mol
• Exact Mass: 465.13
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
• SMILES: Fc1ccc(Nc2ncnc3cc4c(cc23)OC(CCOCc2ccccc2)CO4)cc1Cl
• InChI: InChI=1S/C25H21ClFN3O3/c26-20-10-17(6-7-21(20)27)30-25-19-11-24-23(12-22(19)28-15-29-25)32-14-18(33-24)8-9-31-13-16-4-2-1-3-5-16/h1-7,10-12,15,18H,8-9,13-14H2,(H,28,29,30)
• InChIKey: UUZVRCZZDMQZKH-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 65.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.91
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (CID 142677280) is N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is Fc1ccc(Nc2ncnc3cc4c(cc23)OC(CCOCc2ccccc2)CO4)cc1Cl.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

The InChIKey is UUZVRCZZDMQZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3/c26-20-10-17(6-7-21(20)27)30-25-19-11-24-23(12-22(19)28-15-29-25)32-14-18(33-24)8-9-31-13-16-4-2-1-3-5-16/h1-7,10-12,15,18H,8-9,13-14H2,(H,28,29,30).

What are the key properties of N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine has a molecular weight of 465.91 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is sourced from PubChem (CID 142677280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).