5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one

C26H24F2N2O3 — CID 133067683

IUPAC5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
SMILESO=C1NCCCc2ccccc2CN(C(=O)c2ccc(F)cc2F)CCOc2ccccc21
InChIInChI=1S/C26H24F2N2O3/c27-20-11-12-21(23(28)16-20)26(32)30-14-15-33-24-10-4-3-9-22(24)25(31)29-13-5-8-18-6-1-2-7-19(18)17-30/h1-4,6-7,9-12,16H,5,8,13-15,17H2,(H,29,31)
InChIKeyLSZQNKDTRBBJOH-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.36
Rot. Bonds1

About 5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one

5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one (PubChem CID 133067683) has the molecular formula C26H24F2N2O3 and a molecular weight of 450.49 g/mol. Its IUPAC name is 5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one.

Molecular Properties

Compound Name5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
PubChem CID133067683
Molecular FormulaC26H24F2N2O3
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
SMILESO=C1NCCCc2ccccc2CN(C(=O)c2ccc(F)cc2F)CCOc2ccccc21
InChIInChI=1S/C26H24F2N2O3/c27-20-11-12-21(23(28)16-20)26(32)30-14-15-33-24-10-4-3-9-22(24)25(31)29-13-5-8-18-6-1-2-7-19(18)17-30/h1-4,6-7,9-12,16H,5,8,13-15,17H2,(H,29,31)
InChIKeyLSZQNKDTRBBJOH-UHFFFAOYSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The IUPAC name of 5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one (CID 133067683) is 5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one.
What is the SMILES notation for 5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The canonical SMILES for 5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one is O=C1NCCCc2ccccc2CN(C(=O)c2ccc(F)cc2F)CCOc2ccccc21.
What is the InChIKey of 5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The InChIKey is LSZQNKDTRBBJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O3/c27-20-11-12-21(23(28)16-20)26(32)30-14-15-33-24-10-4-3-9-22(24)25(31)29-13-5-8-18-6-1-2-7-19(18)17-30/h1-4,6-7,9-12,16H,5,8,13-15,17H2,(H,29,31).
What are the key properties of 5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one has a molecular weight of 450.49 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one is sourced from PubChem (CID 133067683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).