2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile

C25H18F3N3O4 — CID 4888202

IUPAC2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C42)cc1
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)13-2-1-3-14(10-13)31-23(32)18-16-11-17(19(18)24(31)33)22-20(16)21(30-35-22)12-4-6-15(7-5-12)34-9-8-29/h1-7,10,16-20,22H,9,11H2
InChIKeyVVZOMEOMYHNZLO-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.78
Rot. Bonds4

About 2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile

2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile (PubChem CID 4888202) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile
PubChem CID4888202
Molecular FormulaC25H18F3N3O4
Molecular Weight481.43 g/mol
Exact Mass481.12
IUPAC Name2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C42)cc1
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)13-2-1-3-14(10-13)31-23(32)18-16-11-17(19(18)24(31)33)22-20(16)21(30-35-22)12-4-6-15(7-5-12)34-9-8-29/h1-7,10,16-20,22H,9,11H2
InChIKeyVVZOMEOMYHNZLO-UHFFFAOYSA-N
XLogP3.78
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile (CID 4888202) is 2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile is N#CCOc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C42)cc1.
What is the InChIKey of 2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile?
The InChIKey is VVZOMEOMYHNZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4/c26-25(27,28)13-2-1-3-14(10-13)31-23(32)18-16-11-17(19(18)24(31)33)22-20(16)21(30-35-22)12-4-6-15(7-5-12)34-9-8-29/h1-7,10,16-20,22H,9,11H2.
What are the key properties of 2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile?
2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile has a molecular weight of 481.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9,11-dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile is sourced from PubChem (CID 4888202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).