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

C25H17ClF3NO5 — CID 129150461

IUPACmethyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)[C@@]2(c3ccc(C(F)(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C25H17ClF3NO5/c1-34-21(31)19-18(13-5-3-2-4-6-13)24(14-7-9-15(10-8-14)25(27,28)29)22(32)23(19,33)20-17(35-24)11-16(26)12-30-20/h2-12,18-19,33H,1H3/t18?,19-,23+,24+/m0/s1
InChIKeyCMIMKHZXZIMMDW-XNRNCGDFSA-N
MW503.86 g/mol
LogP4.39
Rot. Bonds3

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

methyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (PubChem CID 129150461) has the molecular formula C25H17ClF3NO5 and a molecular weight of 503.86 g/mol. Its IUPAC name is methyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
PubChem CID129150461
Molecular FormulaC25H17ClF3NO5
Molecular Weight503.86 g/mol
Exact Mass503.07
IUPAC Namemethyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)[C@@]2(c3ccc(C(F)(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C25H17ClF3NO5/c1-34-21(31)19-18(13-5-3-2-4-6-13)24(14-7-9-15(10-8-14)25(27,28)29)22(32)23(19,33)20-17(35-24)11-16(26)12-30-20/h2-12,18-19,33H,1H3/t18?,19-,23+,24+/m0/s1
InChIKeyCMIMKHZXZIMMDW-XNRNCGDFSA-N
XLogP4.39
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.86
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of methyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (CID 129150461) is methyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for methyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for methyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is COC(=O)[C@@H]1C(c2ccccc2)[C@@]2(c3ccc(C(F)(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.
What is the InChIKey of methyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is CMIMKHZXZIMMDW-XNRNCGDFSA-N. The full InChI is InChI=1S/C25H17ClF3NO5/c1-34-21(31)19-18(13-5-3-2-4-6-13)24(14-7-9-15(10-8-14)25(27,28)29)22(32)23(19,33)20-17(35-24)11-16(26)12-30-20/h2-12,18-19,33H,1H3/t18?,19-,23+,24+/m0/s1.
What are the key properties of methyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
methyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 503.86 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,11R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 129150461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).