methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate

C26H21F2NO6 — CID 129150578

IUPACmethyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)[C@@]2(c3ccc(C(F)F)cc3)Oc3cncc(OC)c3[C@@]1(O)C2=O
InChIInChI=1S/C26H21F2NO6/c1-33-17-12-29-13-18-20(17)25(32)21(23(30)34-2)19(14-6-4-3-5-7-14)26(35-18,24(25)31)16-10-8-15(9-11-16)22(27)28/h3-13,19,21-22,32H,1-2H3/t19?,21-,25-,26+/m0/s1
InChIKeyMTJFWXSPVAIAFQ-KTJJCSTBSA-N
MW481.45 g/mol
LogP3.66
Rot. Bonds5

About methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate

methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (PubChem CID 129150578) has the molecular formula C26H21F2NO6 and a molecular weight of 481.45 g/mol. Its IUPAC name is methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
PubChem CID129150578
Molecular FormulaC26H21F2NO6
Molecular Weight481.45 g/mol
Exact Mass481.13
IUPAC Namemethyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)[C@@]2(c3ccc(C(F)F)cc3)Oc3cncc(OC)c3[C@@]1(O)C2=O
InChIInChI=1S/C26H21F2NO6/c1-33-17-12-29-13-18-20(17)25(32)21(23(30)34-2)19(14-6-4-3-5-7-14)26(35-18,24(25)31)16-10-8-15(9-11-16)22(27)28/h3-13,19,21-22,32H,1-2H3/t19?,21-,25-,26+/m0/s1
InChIKeyMTJFWXSPVAIAFQ-KTJJCSTBSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The IUPAC name of methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (CID 129150578) is methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The canonical SMILES for methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate is COC(=O)[C@@H]1C(c2ccccc2)[C@@]2(c3ccc(C(F)F)cc3)Oc3cncc(OC)c3[C@@]1(O)C2=O.
What is the InChIKey of methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The InChIKey is MTJFWXSPVAIAFQ-KTJJCSTBSA-N. The full InChI is InChI=1S/C26H21F2NO6/c1-33-17-12-29-13-18-20(17)25(32)21(23(30)34-2)19(14-6-4-3-5-7-14)26(35-18,24(25)31)16-10-8-15(9-11-16)22(27)28/h3-13,19,21-22,32H,1-2H3/t19?,21-,25-,26+/m0/s1.
What are the key properties of methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate has a molecular weight of 481.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,11R)-9-[4-(difluoromethyl)phenyl]-1-hydroxy-3-methoxy-12-oxo-10-phenyl-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 129150578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).