(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one

C24H18F3NO4 — CID 129139044

IUPAC(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one
SMILESCOc1cncc2c1[C@]1(O)C(=O)C[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C24H18F3NO4/c1-31-18-12-28-13-19-21(18)22(30)20(29)11-17(14-5-3-2-4-6-14)23(22,32-19)15-7-9-16(10-8-15)24(25,26)27/h2-10,12-13,17,30H,11H2,1H3/t17-,22+,23-/m0/s1
InChIKeyMXCMBLUBFHCQEG-IMRHEYAYSA-N
MW441.41 g/mol
LogP4.34
Rot. Bonds3

About (2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one

(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one (PubChem CID 129139044) has the molecular formula C24H18F3NO4 and a molecular weight of 441.41 g/mol. Its IUPAC name is (2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one.

Molecular Properties

Compound Name(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one
PubChem CID129139044
Molecular FormulaC24H18F3NO4
Molecular Weight441.41 g/mol
Exact Mass441.12
IUPAC Name(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one
SMILESCOc1cncc2c1[C@]1(O)C(=O)C[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C24H18F3NO4/c1-31-18-12-28-13-19-21(18)22(30)20(29)11-17(14-5-3-2-4-6-14)23(22,32-19)15-7-9-16(10-8-15)24(25,26)27/h2-10,12-13,17,30H,11H2,1H3/t17-,22+,23-/m0/s1
InChIKeyMXCMBLUBFHCQEG-IMRHEYAYSA-N
XLogP4.34
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one?
The IUPAC name of (2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one (CID 129139044) is (2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one.
What is the SMILES notation for (2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one?
The canonical SMILES for (2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one is COc1cncc2c1[C@]1(O)C(=O)C[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of (2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one?
The InChIKey is MXCMBLUBFHCQEG-IMRHEYAYSA-N. The full InChI is InChI=1S/C24H18F3NO4/c1-31-18-12-28-13-19-21(18)22(30)20(29)11-17(14-5-3-2-4-6-14)23(22,32-19)15-7-9-16(10-8-15)24(25,26)27/h2-10,12-13,17,30H,11H2,1H3/t17-,22+,23-/m0/s1.
What are the key properties of (2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one?
(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one has a molecular weight of 441.41 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one is sourced from PubChem (CID 129139044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).