[(2S,3R,4R,5S,6R)-2,3-dihydroxy-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

C29H27F3N2O6 — CID 129138971

IUPAC[(2S,3R,4R,5S,6R)-2,3-dihydroxy-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@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C29H27F3N2O6/c1-38-20-15-33-16-21-24(20)27(37)25(35)22(26(36)34-11-13-39-14-12-34)23(17-5-3-2-4-6-17)28(27,40-21)18-7-9-19(10-8-18)29(30,31)32/h2-10,15-16,22-23,25,35,37H,11-14H2,1H3/t22-,23-,25-,27+,28+/m1/s1
InChIKeyCYXDOLKXULNEQV-GWNOIRNCSA-N
MW556.54 g/mol
LogP3.22
Rot. Bonds4

About [(2S,3R,4R,5S,6R)-2,3-dihydroxy-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

[(2S,3R,4R,5S,6R)-2,3-dihydroxy-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 129138971) has the molecular formula C29H27F3N2O6 and a molecular weight of 556.54 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-2,3-dihydroxy-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[(2S,3R,4R,5S,6R)-2,3-dihydroxy-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 CID129138971
Molecular FormulaC29H27F3N2O6
Molecular Weight556.54 g/mol
Exact Mass556.18
IUPAC Name[(2S,3R,4R,5S,6R)-2,3-dihydroxy-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@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C29H27F3N2O6/c1-38-20-15-33-16-21-24(20)27(37)25(35)22(26(36)34-11-13-39-14-12-34)23(17-5-3-2-4-6-17)28(27,40-21)18-7-9-19(10-8-18)29(30,31)32/h2-10,15-16,22-23,25,35,37H,11-14H2,1H3/t22-,23-,25-,27+,28+/m1/s1
InChIKeyCYXDOLKXULNEQV-GWNOIRNCSA-N
XLogP3.22
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4R,5S,6R)-2,3-dihydroxy-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 [(2S,3R,4R,5S,6R)-2,3-dihydroxy-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 [(2S,3R,4R,5S,6R)-2,3-dihydroxy-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 129138971) is [(2S,3R,4R,5S,6R)-2,3-dihydroxy-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 [(2S,3R,4R,5S,6R)-2,3-dihydroxy-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 [(2S,3R,4R,5S,6R)-2,3-dihydroxy-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@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of [(2S,3R,4R,5S,6R)-2,3-dihydroxy-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 CYXDOLKXULNEQV-GWNOIRNCSA-N. The full InChI is InChI=1S/C29H27F3N2O6/c1-38-20-15-33-16-21-24(20)27(37)25(35)22(26(36)34-11-13-39-14-12-34)23(17-5-3-2-4-6-17)28(27,40-21)18-7-9-19(10-8-18)29(30,31)32/h2-10,15-16,22-23,25,35,37H,11-14H2,1H3/t22-,23-,25-,27+,28+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-2,3-dihydroxy-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?
[(2S,3R,4R,5S,6R)-2,3-dihydroxy-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 556.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-2,3-dihydroxy-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 129138971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).