4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione

C18H12F2N2O4 — CID 75490796

IUPAC4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione
SMILESO=C1CC(c2cccc(OC(F)F)c2)c2c(nc3ccccn3c2=O)O1
InChIInChI=1S/C18H12F2N2O4/c19-18(20)25-11-5-3-4-10(8-11)12-9-14(23)26-16-15(12)17(24)22-7-2-1-6-13(22)21-16/h1-8,12,18H,9H2
InChIKeyXJLUQBORHGRQPI-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.74
Rot. Bonds3

About 4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione

4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione (PubChem CID 75490796) has the molecular formula C18H12F2N2O4 and a molecular weight of 358.30 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione
PubChem CID75490796
Molecular FormulaC18H12F2N2O4
Molecular Weight358.30 g/mol
Exact Mass358.08
IUPAC Name4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione
SMILESO=C1CC(c2cccc(OC(F)F)c2)c2c(nc3ccccn3c2=O)O1
InChIInChI=1S/C18H12F2N2O4/c19-18(20)25-11-5-3-4-10(8-11)12-9-14(23)26-16-15(12)17(24)22-7-2-1-6-13(22)21-16/h1-8,12,18H,9H2
InChIKeyXJLUQBORHGRQPI-UHFFFAOYSA-N
XLogP2.74
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione?
The IUPAC name of 4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione (CID 75490796) is 4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione.
What is the SMILES notation for 4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione?
The canonical SMILES for 4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione is O=C1CC(c2cccc(OC(F)F)c2)c2c(nc3ccccn3c2=O)O1.
What is the InChIKey of 4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione?
The InChIKey is XJLUQBORHGRQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O4/c19-18(20)25-11-5-3-4-10(8-11)12-9-14(23)26-16-15(12)17(24)22-7-2-1-6-13(22)21-16/h1-8,12,18H,9H2.
What are the key properties of 4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione?
4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione has a molecular weight of 358.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)phenyl]-7-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione is sourced from PubChem (CID 75490796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).