3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

C23H20F3NO3 — CID 5184301

About 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (PubChem CID 5184301) has the molecular formula C23H20F3NO3 and a molecular weight of 415.41 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.

Molecular Properties

• Compound Name: 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
• PubChem CID: 5184301
• Molecular Formula: C23H20F3NO3
• Molecular Weight: 415.41 g/mol
• Exact Mass: 415.14
• IUPAC Name: 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
• SMILES: O=c1oc2c3c(ccc2c2c1CCCC2)OCN(Cc1cccc(C(F)(F)F)c1)C3
• InChI: InChI=1S/C23H20F3NO3/c24-23(25,26)15-5-3-4-14(10-15)11-27-12-19-20(29-13-27)9-8-17-16-6-1-2-7-18(16)22(28)30-21(17)19/h3-5,8-10H,1-2,6-7,11-13H2
• InChIKey: AKUQWTYBRSJHOY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.41
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?

The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (CID 5184301) is 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.

What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?

The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is O=c1oc2c3c(ccc2c2c1CCCC2)OCN(Cc1cccc(C(F)(F)F)c1)C3.

What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?

The InChIKey is AKUQWTYBRSJHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3/c24-23(25,26)15-5-3-4-14(10-15)11-27-12-19-20(29-13-27)9-8-17-16-6-1-2-7-18(16)22(28)30-21(17)19/h3-5,8-10H,1-2,6-7,11-13H2.

What are the key properties of 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?

3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one has a molecular weight of 415.41 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(trifluoromethyl)phenyl]methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is sourced from PubChem (CID 5184301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).