9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid

C23H18F3NO4 — CID 68578038

IUPAC9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2c(c(-c3cccc4c3oc3ccccc34)c1)OCCNC2
InChIInChI=1S/C21H17NO2.C2HF3O2/c1-2-10-19-15(6-1)16-8-4-9-18(21(16)24-19)17-7-3-5-14-13-22-11-12-23-20(14)17;3-2(4,5)1(6)7/h1-10,22H,11-13H2;(H,6,7)
InChIKeyCKGUZDCMOOAEBE-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.37
Rot. Bonds1

About 9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid

9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid (PubChem CID 68578038) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is 9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid
PubChem CID68578038
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2c(c(-c3cccc4c3oc3ccccc34)c1)OCCNC2
InChIInChI=1S/C21H17NO2.C2HF3O2/c1-2-10-19-15(6-1)16-8-4-9-18(21(16)24-19)17-7-3-5-14-13-22-11-12-23-20(14)17;3-2(4,5)1(6)7/h1-10,22H,11-13H2;(H,6,7)
InChIKeyCKGUZDCMOOAEBE-UHFFFAOYSA-N
XLogP5.37
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid (CID 68578038) is 9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc2c(c(-c3cccc4c3oc3ccccc34)c1)OCCNC2.
What is the InChIKey of 9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is CKGUZDCMOOAEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2.C2HF3O2/c1-2-10-19-15(6-1)16-8-4-9-18(21(16)24-19)17-7-3-5-14-13-22-11-12-23-20(14)17;3-2(4,5)1(6)7/h1-10,22H,11-13H2;(H,6,7).
What are the key properties of 9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid?
9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 429.39 g/mol, XLogP of 5.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzofuran-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68578038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).