(1R,10S,11S)-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-carboxylic acid

C24H15ClF3NO6 — CID 129139091

IUPAC(1R,10S,11S)-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-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccccc2)C2(c3ccc(OC(F)(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C24H15ClF3NO6/c25-14-10-16-19(29-11-14)22(33)18(20(30)31)17(12-4-2-1-3-5-12)23(35-16,21(22)32)13-6-8-15(9-7-13)34-24(26,27)28/h1-11,17-18,33H,(H,30,31)/t17-,18-,22-,23?/m1/s1
InChIKeyLXJAGPLDJYKGCJ-NKLOVLPOSA-N
MW505.83 g/mol
LogP4.18
Rot. Bonds4

About (1R,10S,11S)-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-carboxylic acid

(1R,10S,11S)-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-carboxylic acid (PubChem CID 129139091) has the molecular formula C24H15ClF3NO6 and a molecular weight of 505.83 g/mol. Its IUPAC name is (1R,10S,11S)-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-carboxylic acid.

Molecular Properties

Compound Name(1R,10S,11S)-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-carboxylic acid
PubChem CID129139091
Molecular FormulaC24H15ClF3NO6
Molecular Weight505.83 g/mol
Exact Mass505.05
IUPAC Name(1R,10S,11S)-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-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccccc2)C2(c3ccc(OC(F)(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C24H15ClF3NO6/c25-14-10-16-19(29-11-14)22(33)18(20(30)31)17(12-4-2-1-3-5-12)23(35-16,21(22)32)13-6-8-15(9-7-13)34-24(26,27)28/h1-11,17-18,33H,(H,30,31)/t17-,18-,22-,23?/m1/s1
InChIKeyLXJAGPLDJYKGCJ-NKLOVLPOSA-N
XLogP4.18
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.83
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,10S,11S)-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S)-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-carboxylic acid?
The IUPAC name of (1R,10S,11S)-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-carboxylic acid (CID 129139091) is (1R,10S,11S)-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-carboxylic acid.
What is the SMILES notation for (1R,10S,11S)-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-carboxylic acid?
The canonical SMILES for (1R,10S,11S)-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-carboxylic acid is O=C(O)[C@H]1[C@@H](c2ccccc2)C2(c3ccc(OC(F)(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.
What is the InChIKey of (1R,10S,11S)-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-carboxylic acid?
The InChIKey is LXJAGPLDJYKGCJ-NKLOVLPOSA-N. The full InChI is InChI=1S/C24H15ClF3NO6/c25-14-10-16-19(29-11-14)22(33)18(20(30)31)17(12-4-2-1-3-5-12)23(35-16,21(22)32)13-6-8-15(9-7-13)34-24(26,27)28/h1-11,17-18,33H,(H,30,31)/t17-,18-,22-,23?/m1/s1.
What are the key properties of (1R,10S,11S)-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-carboxylic acid?
(1R,10S,11S)-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-carboxylic acid has a molecular weight of 505.83 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S)-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-carboxylic acid is sourced from PubChem (CID 129139091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).