methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate

C26H21F2NO6 — CID 129150586

IUPACmethyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C2(c3ccc(C(F)F)cc3)Oc3cncc(OC)c3C(=O)C12O
InChIInChI=1S/C26H21F2NO6/c1-33-17-12-29-13-18-19(17)22(30)25(32)21(24(31)34-2)20(14-6-4-3-5-7-14)26(25,35-18)16-10-8-15(9-11-16)23(27)28/h3-13,20-21,23,32H,1-2H3
InChIKeyGYEXMSDVQNVRMS-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.82
Rot. Bonds5

About methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate

methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate (PubChem CID 129150586) has the molecular formula C26H21F2NO6 and a molecular weight of 481.45 g/mol. Its IUPAC name is methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate
PubChem CID129150586
Molecular FormulaC26H21F2NO6
Molecular Weight481.45 g/mol
Exact Mass481.13
IUPAC Namemethyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C2(c3ccc(C(F)F)cc3)Oc3cncc(OC)c3C(=O)C12O
InChIInChI=1S/C26H21F2NO6/c1-33-17-12-29-13-18-19(17)22(30)25(32)21(24(31)34-2)20(14-6-4-3-5-7-14)26(25,35-18)16-10-8-15(9-11-16)23(27)28/h3-13,20-21,23,32H,1-2H3
InChIKeyGYEXMSDVQNVRMS-UHFFFAOYSA-N
XLogP3.82
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate?
The IUPAC name of methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate (CID 129150586) is methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate.
What is the SMILES notation for methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate?
The canonical SMILES for methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate is COC(=O)C1C(c2ccccc2)C2(c3ccc(C(F)F)cc3)Oc3cncc(OC)c3C(=O)C12O.
What is the InChIKey of methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate?
The InChIKey is GYEXMSDVQNVRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO6/c1-33-17-12-29-13-18-19(17)22(30)25(32)21(24(31)34-2)20(14-6-4-3-5-7-14)26(25,35-18)16-10-8-15(9-11-16)23(27)28/h3-13,20-21,23,32H,1-2H3.
What are the key properties of methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate?
methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate has a molecular weight of 481.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(difluoromethyl)phenyl]-6-hydroxy-9-methoxy-7-oxo-4-phenyl-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate is sourced from PubChem (CID 129150586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).