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

C18H22FN3O3 — CID 56854266

IUPAC(3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCc1ccc(F)c(CN2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)c1
InChIInChI=1S/C18H22FN3O3/c1-11-2-3-14(19)12(6-11)8-20-4-5-21-16(10-20)18(25)22-9-13(23)7-15(22)17(21)24/h2-3,6,13,15-16,23H,4-5,7-10H2,1H3/t13-,15+,16-/m1/s1
InChIKeyVJPVOXZEYCPBSP-VNQPRFMTSA-N
MW347.39 g/mol
LogP0.12
Rot. Bonds2

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

(3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 56854266) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID56854266
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCc1ccc(F)c(CN2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)c1
InChIInChI=1S/C18H22FN3O3/c1-11-2-3-14(19)12(6-11)8-20-4-5-21-16(10-20)18(25)22-9-13(23)7-15(22)17(21)24/h2-3,6,13,15-16,23H,4-5,7-10H2,1H3/t13-,15+,16-/m1/s1
InChIKeyVJPVOXZEYCPBSP-VNQPRFMTSA-N
XLogP0.12
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)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-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 56854266) is (3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)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-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is Cc1ccc(F)c(CN2CCN3C(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]3C2)c1.
What is the InChIKey of (3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is VJPVOXZEYCPBSP-VNQPRFMTSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-11-2-3-14(19)12(6-11)8-20-4-5-21-16(10-20)18(25)22-9-13(23)7-15(22)17(21)24/h2-3,6,13,15-16,23H,4-5,7-10H2,1H3/t13-,15+,16-/m1/s1.
What are the key properties of (3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3S,5R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 347.39 g/mol, XLogP of 0.12, 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-[(2-fluoro-5-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 56854266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).