(2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C23H18F3N3O3 — CID 155434254

IUPAC(2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C1c2c(O)c(=O)cnn2[C@@H]([C@@H](c2ccccc2F)c2cccc(F)c2F)[C@H]2CCCN12
InChIInChI=1S/C23H18F3N3O3/c24-14-7-2-1-5-12(14)18(13-6-3-8-15(25)19(13)26)20-16-9-4-10-28(16)23(32)21-22(31)17(30)11-27-29(20)21/h1-3,5-8,11,16,18,20,31H,4,9-10H2/t16-,18+,20-/m1/s1
InChIKeyUFOOVNVURPTHSP-IMFGXOCKSA-N
MW441.41 g/mol
LogP3.36
Rot. Bonds3

About (2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

(2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 155434254) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is (2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name(2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID155434254
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name(2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C1c2c(O)c(=O)cnn2[C@@H]([C@@H](c2ccccc2F)c2cccc(F)c2F)[C@H]2CCCN12
InChIInChI=1S/C23H18F3N3O3/c24-14-7-2-1-5-12(14)18(13-6-3-8-15(25)19(13)26)20-16-9-4-10-28(16)23(32)21-22(31)17(30)11-27-29(20)21/h1-3,5-8,11,16,18,20,31H,4,9-10H2/t16-,18+,20-/m1/s1
InChIKeyUFOOVNVURPTHSP-IMFGXOCKSA-N
XLogP3.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of (2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 155434254) is (2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for (2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for (2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is O=C1c2c(O)c(=O)cnn2[C@@H]([C@@H](c2ccccc2F)c2cccc(F)c2F)[C@H]2CCCN12.
What is the InChIKey of (2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is UFOOVNVURPTHSP-IMFGXOCKSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c24-14-7-2-1-5-12(14)18(13-6-3-8-15(25)19(13)26)20-16-9-4-10-28(16)23(32)21-22(31)17(30)11-27-29(20)21/h1-3,5-8,11,16,18,20,31H,4,9-10H2/t16-,18+,20-/m1/s1.
What are the key properties of (2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 441.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(S)-(2,3-difluorophenyl)-(2-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 155434254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).