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

C15H21F2N3O — CID 69358991

IUPAC(9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESCCOCc1cc2c(nc1C(F)F)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C15H21F2N3O/c1-3-21-8-11-4-10-5-12-7-18-6-9(2)20(12)15(10)19-13(11)14(16)17/h4,9,12,14,18H,3,5-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyOWOLPDXHDQNMPC-BXKDBHETSA-N
MW297.35 g/mol
LogP2.28
Rot. Bonds4

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

(9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (PubChem CID 69358991) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Name(9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
PubChem CID69358991
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name(9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESCCOCc1cc2c(nc1C(F)F)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C15H21F2N3O/c1-3-21-8-11-4-10-5-12-7-18-6-9(2)20(12)15(10)19-13(11)14(16)17/h4,9,12,14,18H,3,5-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyOWOLPDXHDQNMPC-BXKDBHETSA-N
XLogP2.28
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The IUPAC name of (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (CID 69358991) is (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene.
What is the SMILES notation for (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The canonical SMILES for (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is CCOCc1cc2c(nc1C(F)F)N1[C@@H](CNC[C@H]1C)C2.
What is the InChIKey of (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The InChIKey is OWOLPDXHDQNMPC-BXKDBHETSA-N. The full InChI is InChI=1S/C15H21F2N3O/c1-3-21-8-11-4-10-5-12-7-18-6-9(2)20(12)15(10)19-13(11)14(16)17/h4,9,12,14,18H,3,5-8H2,1-2H3/t9-,12-/m1/s1.
What are the key properties of (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
(9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene has a molecular weight of 297.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-(difluoromethyl)-5-(ethoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 69358991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).