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

C26H20F3NO6 — CID 129150587

IUPACmethyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)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)F)cc3)Oc3cncc(OC)c3[C@@]1(O)C2=O
InChIInChI=1S/C26H20F3NO6/c1-34-17-12-30-13-18-20(17)24(33)21(22(31)35-2)19(14-6-4-3-5-7-14)25(36-18,23(24)32)15-8-10-16(11-9-15)26(27,28)29/h3-13,19,21,33H,1-2H3/t19?,21-,24-,25-/m0/s1
InChIKeyMSJRDUXMNOUIAE-BUCYZDBHSA-N
MW499.44 g/mol
LogP3.74
Rot. Bonds4

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

methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (PubChem CID 129150587) has the molecular formula C26H20F3NO6 and a molecular weight of 499.44 g/mol. Its IUPAC name is methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
PubChem CID129150587
Molecular FormulaC26H20F3NO6
Molecular Weight499.44 g/mol
Exact Mass499.12
IUPAC Namemethyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)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)F)cc3)Oc3cncc(OC)c3[C@@]1(O)C2=O
InChIInChI=1S/C26H20F3NO6/c1-34-17-12-30-13-18-20(17)24(33)21(22(31)35-2)19(14-6-4-3-5-7-14)25(36-18,23(24)32)15-8-10-16(11-9-15)26(27,28)29/h3-13,19,21,33H,1-2H3/t19?,21-,24-,25-/m0/s1
InChIKeyMSJRDUXMNOUIAE-BUCYZDBHSA-N
XLogP3.74
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)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,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The IUPAC name of methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (CID 129150587) is methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)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,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The canonical SMILES for methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)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)F)cc3)Oc3cncc(OC)c3[C@@]1(O)C2=O.
What is the InChIKey of methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The InChIKey is MSJRDUXMNOUIAE-BUCYZDBHSA-N. The full InChI is InChI=1S/C26H20F3NO6/c1-34-17-12-30-13-18-20(17)24(33)21(22(31)35-2)19(14-6-4-3-5-7-14)25(36-18,23(24)32)15-8-10-16(11-9-15)26(27,28)29/h3-13,19,21,33H,1-2H3/t19?,21-,24-,25-/m0/s1.
What are the key properties of methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate has a molecular weight of 499.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 129150587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).