4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

C27H23F6N5O7 — CID 117076607

About 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076607) has the molecular formula C27H23F6N5O7 and a molecular weight of 643.50 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076607
• Molecular Formula: C27H23F6N5O7
• Molecular Weight: 643.50 g/mol
• Exact Mass: 643.15
• IUPAC Name: 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)OCC(c1nc(N3CCOCC3)c3cc(-c4cn[nH]c4)ccc3n1)O2
• InChI: InChI=1S/C23H21N5O3.2C2HF3O2/c1-2-4-20-19(3-1)30-14-21(31-20)22-26-18-6-5-15(16-12-24-25-13-16)11-17(18)23(27-22)28-7-9-29-10-8-28;2*3-2(4,5)1(6)7/h1-6,11-13,21H,7-10,14H2,(H,24,25);2*(H,6,7)
• InChIKey: TUERWFPBBMMOQZ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 159.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.50
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 117076607) is 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)OCC(c1nc(N3CCOCC3)c3cc(-c4cn[nH]c4)ccc3n1)O2.

What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TUERWFPBBMMOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3.2C2HF3O2/c1-2-4-20-19(3-1)30-14-21(31-20)22-26-18-6-5-15(16-12-24-25-13-16)11-17(18)23(27-22)28-7-9-29-10-8-28;2*3-2(4,5)1(6)7/h1-6,11-13,21H,7-10,14H2,(H,24,25);2*(H,6,7).

What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?

4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 643.50 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).