(2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C23H18F3N3O3 — CID 134297953

IUPAC(2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-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](c2ccc(F)cc2)c2ccc(F)c(F)c2)[C@H]2CCCN12
InChIInChI=1S/C23H18F3N3O3/c24-14-6-3-12(4-7-14)19(13-5-8-15(25)16(26)10-13)20-17-2-1-9-28(17)23(32)21-22(31)18(30)11-27-29(20)21/h3-8,10-11,17,19-20,31H,1-2,9H2/t17-,19-,20-/m1/s1
InChIKeyJOSHOUQBXXNNCW-MISYRCLQSA-N
MW441.41 g/mol
LogP3.36
Rot. Bonds3

About (2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

(2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 134297953) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is (2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-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-[(R)-(3,4-difluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID134297953
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name(2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-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](c2ccc(F)cc2)c2ccc(F)c(F)c2)[C@H]2CCCN12
InChIInChI=1S/C23H18F3N3O3/c24-14-6-3-12(4-7-14)19(13-5-8-15(25)16(26)10-13)20-17-2-1-9-28(17)23(32)21-22(31)18(30)11-27-29(20)21/h3-8,10-11,17,19-20,31H,1-2,9H2/t17-,19-,20-/m1/s1
InChIKeyJOSHOUQBXXNNCW-MISYRCLQSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-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-[(R)-(3,4-difluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 134297953) is (2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-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-[(R)-(3,4-difluorophenyl)-(4-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-[(R)-(3,4-difluorophenyl)-(4-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](c2ccc(F)cc2)c2ccc(F)c(F)c2)[C@H]2CCCN12.
What is the InChIKey of (2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is JOSHOUQBXXNNCW-MISYRCLQSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c24-14-6-3-12(4-7-14)19(13-5-8-15(25)16(26)10-13)20-17-2-1-9-28(17)23(32)21-22(31)18(30)11-27-29(20)21/h3-8,10-11,17,19-20,31H,1-2,9H2/t17-,19-,20-/m1/s1.
What are the key properties of (2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-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-[(R)-(3,4-difluorophenyl)-(4-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 134297953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).