(3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C17H19F2N3O3 — CID 56854771

IUPAC(3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C(=O)[C@H]2CN(Cc3ccc(F)c(F)c3)CCN12
InChIInChI=1S/C17H19F2N3O3/c18-12-2-1-10(5-13(12)19)7-20-3-4-21-15(9-20)17(25)22-8-11(23)6-14(22)16(21)24/h1-2,5,11,14-15,23H,3-4,6-9H2/t11-,14+,15-/m1/s1
InChIKeyRGWIIXJXWBRSQH-BYCMXARLSA-N
MW351.35 g/mol
LogP-0.05
Rot. Bonds2

About (3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 56854771) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is (3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID56854771
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name(3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C(=O)[C@H]2CN(Cc3ccc(F)c(F)c3)CCN12
InChIInChI=1S/C17H19F2N3O3/c18-12-2-1-10(5-13(12)19)7-20-3-4-21-15(9-20)17(25)22-8-11(23)6-14(22)16(21)24/h1-2,5,11,14-15,23H,3-4,6-9H2/t11-,14+,15-/m1/s1
InChIKeyRGWIIXJXWBRSQH-BYCMXARLSA-N
XLogP-0.05
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 56854771) is (3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is O=C1[C@@H]2C[C@@H](O)CN2C(=O)[C@H]2CN(Cc3ccc(F)c(F)c3)CCN12.
What is the InChIKey of (3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is RGWIIXJXWBRSQH-BYCMXARLSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c18-12-2-1-10(5-13(12)19)7-20-3-4-21-15(9-20)17(25)22-8-11(23)6-14(22)16(21)24/h1-2,5,11,14-15,23H,3-4,6-9H2/t11-,14+,15-/m1/s1.
What are the key properties of (3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 351.35 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 56854771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).