methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate

C26H23F2NO6 — CID 129150568

IUPACmethyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H23F2NO6/c1-33-17-12-29-13-18-21(17)25(32)22(30)19(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/h3-13,19-20,22-23,30,32H,1-2H3/t19-,20-,22-,25+,26+/m1/s1
InChIKeyVVXUBWOOAQGAHM-YHVMUTAASA-N
MW483.47 g/mol
LogP3.45
Rot. Bonds5

About methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate

methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (PubChem CID 129150568) has the molecular formula C26H23F2NO6 and a molecular weight of 483.47 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
PubChem CID129150568
Molecular FormulaC26H23F2NO6
Molecular Weight483.47 g/mol
Exact Mass483.15
IUPAC Namemethyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H23F2NO6/c1-33-17-12-29-13-18-21(17)25(32)22(30)19(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/h3-13,19-20,22-23,30,32H,1-2H3/t19-,20-,22-,25+,26+/m1/s1
InChIKeyVVXUBWOOAQGAHM-YHVMUTAASA-N
XLogP3.45
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (CID 129150568) is methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate is COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
The InChIKey is VVXUBWOOAQGAHM-YHVMUTAASA-N. The full InChI is InChI=1S/C26H23F2NO6/c1-33-17-12-29-13-18-21(17)25(32)22(30)19(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/h3-13,19-20,22-23,30,32H,1-2H3/t19-,20-,22-,25+,26+/m1/s1.
What are the key properties of methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate has a molecular weight of 483.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate is sourced from PubChem (CID 129150568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).