(1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid

C25H18F3NO6 — CID 129139089

IUPAC(1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid
SMILESCOc1cncc2c1[C@@]1(O)C(=O)C(c3ccc(C(F)(F)F)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C25H18F3NO6/c1-34-16-11-29-12-17-19(16)23(33)20(21(30)31)18(13-5-3-2-4-6-13)24(35-17,22(23)32)14-7-9-15(10-8-14)25(26,27)28/h2-12,18,20,33H,1H3,(H,30,31)/t18-,20-,23+,24?/m1/s1
InChIKeyDNTLTYRVPUHEBV-WKXYFPTFSA-N
MW485.41 g/mol
LogP3.65
Rot. Bonds4

About (1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid

(1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid (PubChem CID 129139089) has the molecular formula C25H18F3NO6 and a molecular weight of 485.41 g/mol. Its IUPAC name is (1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid
PubChem CID129139089
Molecular FormulaC25H18F3NO6
Molecular Weight485.41 g/mol
Exact Mass485.11
IUPAC Name(1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid
SMILESCOc1cncc2c1[C@@]1(O)C(=O)C(c3ccc(C(F)(F)F)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C25H18F3NO6/c1-34-16-11-29-12-17-19(16)23(33)20(21(30)31)18(13-5-3-2-4-6-13)24(35-17,22(23)32)14-7-9-15(10-8-14)25(26,27)28/h2-12,18,20,33H,1H3,(H,30,31)/t18-,20-,23+,24?/m1/s1
InChIKeyDNTLTYRVPUHEBV-WKXYFPTFSA-N
XLogP3.65
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?
The IUPAC name of (1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid (CID 129139089) is (1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid.
What is the SMILES notation for (1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?
The canonical SMILES for (1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid is COc1cncc2c1[C@@]1(O)C(=O)C(c3ccc(C(F)(F)F)cc3)(O2)[C@H](c2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?
The InChIKey is DNTLTYRVPUHEBV-WKXYFPTFSA-N. The full InChI is InChI=1S/C25H18F3NO6/c1-34-16-11-29-12-17-19(16)23(33)20(21(30)31)18(13-5-3-2-4-6-13)24(35-17,22(23)32)14-7-9-15(10-8-14)25(26,27)28/h2-12,18,20,33H,1H3,(H,30,31)/t18-,20-,23+,24?/m1/s1.
What are the key properties of (1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid?
(1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid has a molecular weight of 485.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylic acid is sourced from PubChem (CID 129139089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).