N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

C23H23BrFN5O2 — CID 174205342

About N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (PubChem CID 174205342) has the molecular formula C23H23BrFN5O2 and a molecular weight of 500.37 g/mol. Its IUPAC name is N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
• PubChem CID: 174205342
• Molecular Formula: C23H23BrFN5O2
• Molecular Weight: 500.37 g/mol
• Exact Mass: 499.10
• IUPAC Name: N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
• SMILES: CN1CCC12CN(CC1COc3cc4ncnc(Nc5cccc(Br)c5F)c4cc3O1)C2
• InChI: InChI=1S/C23H23BrFN5O2/c1-29-6-5-23(29)11-30(12-23)9-14-10-31-19-8-18-15(7-20(19)32-14)22(27-13-26-18)28-17-4-2-3-16(24)21(17)25/h2-4,7-8,13-14H,5-6,9-12H2,1H3,(H,26,27,28)
• InChIKey: CTZQPAMESATJEY-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.37
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

The IUPAC name of N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (CID 174205342) is N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.

What is the SMILES notation for N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

The canonical SMILES for N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is CN1CCC12CN(CC1COc3cc4ncnc(Nc5cccc(Br)c5F)c4cc3O1)C2.

What is the InChIKey of N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

The InChIKey is CTZQPAMESATJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN5O2/c1-29-6-5-23(29)11-30(12-23)9-14-10-31-19-8-18-15(7-20(19)32-14)22(27-13-26-18)28-17-4-2-3-16(24)21(17)25/h2-4,7-8,13-14H,5-6,9-12H2,1H3,(H,26,27,28).

What are the key properties of N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?

N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine has a molecular weight of 500.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is sourced from PubChem (CID 174205342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).