[(2R,4S,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-4-yl]-morpholin-4-ylmethanone

C29H27F3N2O5 — CID 129179140

IUPAC[(2R,4S,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-4-yl]-morpholin-4-ylmethanone
SMILESCOc1cncc2c1[C@]1(O)C[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C29H27F3N2O5/c1-37-22-16-33-17-23-25(22)27(36)15-21(26(35)34-11-13-38-14-12-34)24(18-5-3-2-4-6-18)28(27,39-23)19-7-9-20(10-8-19)29(30,31)32/h2-10,16-17,21,24,36H,11-15H2,1H3/t21-,24+,27+,28-/m0/s1
InChIKeyCEIIPKMLOPCKIP-JFECRIIYSA-N
MW540.54 g/mol
LogP4.25
Rot. Bonds4

About [(2R,4S,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-4-yl]-morpholin-4-ylmethanone

[(2R,4S,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-4-yl]-morpholin-4-ylmethanone (PubChem CID 129179140) has the molecular formula C29H27F3N2O5 and a molecular weight of 540.54 g/mol. Its IUPAC name is [(2R,4S,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-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2R,4S,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-4-yl]-morpholin-4-ylmethanone
PubChem CID129179140
Molecular FormulaC29H27F3N2O5
Molecular Weight540.54 g/mol
Exact Mass540.19
IUPAC Name[(2R,4S,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-4-yl]-morpholin-4-ylmethanone
SMILESCOc1cncc2c1[C@]1(O)C[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C29H27F3N2O5/c1-37-22-16-33-17-23-25(22)27(36)15-21(26(35)34-11-13-38-14-12-34)24(18-5-3-2-4-6-18)28(27,39-23)19-7-9-20(10-8-19)29(30,31)32/h2-10,16-17,21,24,36H,11-15H2,1H3/t21-,24+,27+,28-/m0/s1
InChIKeyCEIIPKMLOPCKIP-JFECRIIYSA-N
XLogP4.25
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4S,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-4-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,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-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2R,4S,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-4-yl]-morpholin-4-ylmethanone (CID 129179140) is [(2R,4S,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-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2R,4S,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-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2R,4S,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-4-yl]-morpholin-4-ylmethanone is COc1cncc2c1[C@]1(O)C[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of [(2R,4S,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-4-yl]-morpholin-4-ylmethanone?
The InChIKey is CEIIPKMLOPCKIP-JFECRIIYSA-N. The full InChI is InChI=1S/C29H27F3N2O5/c1-37-22-16-33-17-23-25(22)27(36)15-21(26(35)34-11-13-38-14-12-34)24(18-5-3-2-4-6-18)28(27,39-23)19-7-9-20(10-8-19)29(30,31)32/h2-10,16-17,21,24,36H,11-15H2,1H3/t21-,24+,27+,28-/m0/s1.
What are the key properties of [(2R,4S,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-4-yl]-morpholin-4-ylmethanone?
[(2R,4S,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-4-yl]-morpholin-4-ylmethanone has a molecular weight of 540.54 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,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-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 129179140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).