15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione

C19H8F7NO4 — CID 177066223

IUPAC15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione
SMILESO=c1c(=C(O)C(F)(F)C(F)(F)C(F)(F)F)c(=O)n2c3ccccc3oc3cccc1c3-2
InChIInChI=1S/C19H8F7NO4/c20-17(21,18(22,23)19(24,25)26)15(29)12-14(28)8-4-3-7-11-13(8)27(16(12)30)9-5-1-2-6-10(9)31-11/h1-7,29H
InChIKeyOYRVFOOGFKPCFB-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.75
Rot. Bonds2

About 15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione

15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione (PubChem CID 177066223) has the molecular formula C19H8F7NO4 and a molecular weight of 447.26 g/mol. Its IUPAC name is 15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione.

Molecular Properties

Compound Name15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione
PubChem CID177066223
Molecular FormulaC19H8F7NO4
Molecular Weight447.26 g/mol
Exact Mass447.03
IUPAC Name15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione
SMILESO=c1c(=C(O)C(F)(F)C(F)(F)C(F)(F)F)c(=O)n2c3ccccc3oc3cccc1c3-2
InChIInChI=1S/C19H8F7NO4/c20-17(21,18(22,23)19(24,25)26)15(29)12-14(28)8-4-3-7-11-13(8)27(16(12)30)9-5-1-2-6-10(9)31-11/h1-7,29H
InChIKeyOYRVFOOGFKPCFB-UHFFFAOYSA-N
XLogP3.75
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione with MolForge

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Related Compounds

(15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione
CID 136756878
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Frequently Asked Questions

What is the IUPAC name of 15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione?
The IUPAC name of 15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione (CID 177066223) is 15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione.
What is the SMILES notation for 15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione?
The canonical SMILES for 15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione is O=c1c(=C(O)C(F)(F)C(F)(F)C(F)(F)F)c(=O)n2c3ccccc3oc3cccc1c3-2.
What is the InChIKey of 15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione?
The InChIKey is OYRVFOOGFKPCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F7NO4/c20-17(21,18(22,23)19(24,25)26)15(29)12-14(28)8-4-3-7-11-13(8)27(16(12)30)9-5-1-2-6-10(9)31-11/h1-7,29H.
What are the key properties of 15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione?
15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione has a molecular weight of 447.26 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione is sourced from PubChem (CID 177066223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).