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

C25H17ClF3NO6 — CID 129150500

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

methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (PubChem CID 129150500) has the molecular formula C25H17ClF3NO6 and a molecular weight of 519.86 g/mol. Its IUPAC name is methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

• Compound Name: methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
• PubChem CID: 129150500
• Molecular Formula: C25H17ClF3NO6
• Molecular Weight: 519.86 g/mol
• Exact Mass: 519.07
• IUPAC Name: methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
• SMILES: COC(=O)C1C(c2ccccc2)C2(c3ccc(OC(F)(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
• InChI: InChI=1S/C25H17ClF3NO6/c1-34-21(31)19-18(13-5-3-2-4-6-13)24(14-7-9-16(10-8-14)35-25(27,28)29)22(32)23(19,33)20-17(36-24)11-15(26)12-30-20/h2-12,18-19,33H,1H3/t18?,19?,23-,24?/m1/s1
• InChIKey: HWHNSWQYDQKZPI-DTNBKYGISA-N
• XLogP: 4.26
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.86
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?

The IUPAC name of methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (CID 129150500) is methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)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)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?

The canonical SMILES for methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is COC(=O)C1C(c2ccccc2)C2(c3ccc(OC(F)(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.

What is the InChIKey of methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?

The InChIKey is HWHNSWQYDQKZPI-DTNBKYGISA-N. The full InChI is InChI=1S/C25H17ClF3NO6/c1-34-21(31)19-18(13-5-3-2-4-6-13)24(14-7-9-16(10-8-14)35-25(27,28)29)22(32)23(19,33)20-17(36-24)11-15(26)12-30-20/h2-12,18-19,33H,1H3/t18?,19?,23-,24?/m1/s1.

What are the key properties of methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?

methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 519.86 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethoxy)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 129150500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).