(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene

C15H22FN3O — CID 18455851

IUPAC(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESCCOCc1cc2c(nc1CF)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C15H22FN3O/c1-3-20-9-12-4-11-5-13-8-17-7-10(2)19(13)15(11)18-14(12)6-16/h4,10,13,17H,3,5-9H2,1-2H3/t10-,13-/m1/s1
InChIKeyZYMCQBCIQTZWPD-ZWNOBZJWSA-N
MW279.36 g/mol
LogP1.81
Rot. Bonds4

About (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene

(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (PubChem CID 18455851) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Name(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
PubChem CID18455851
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESCCOCc1cc2c(nc1CF)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C15H22FN3O/c1-3-20-9-12-4-11-5-13-8-17-7-10(2)19(13)15(11)18-14(12)6-16/h4,10,13,17H,3,5-9H2,1-2H3/t10-,13-/m1/s1
InChIKeyZYMCQBCIQTZWPD-ZWNOBZJWSA-N
XLogP1.81
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The IUPAC name of (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (CID 18455851) is (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene.
What is the SMILES notation for (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The canonical SMILES for (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is CCOCc1cc2c(nc1CF)N1[C@@H](CNC[C@H]1C)C2.
What is the InChIKey of (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The InChIKey is ZYMCQBCIQTZWPD-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-3-20-9-12-4-11-5-13-8-17-7-10(2)19(13)15(11)18-14(12)6-16/h4,10,13,17H,3,5-9H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
(9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene has a molecular weight of 279.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-5-(ethoxymethyl)-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 18455851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).