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

C14H19F2N3O — CID 69357979

IUPAC(9R,13R)-4-(difluoromethyl)-5-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESCOCc1cc2c(nc1C(F)F)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C14H19F2N3O/c1-8-5-17-6-11-4-9-3-10(7-20-2)12(13(15)16)18-14(9)19(8)11/h3,8,11,13,17H,4-7H2,1-2H3/t8-,11-/m1/s1
InChIKeyAUQWNSQKWQWYKG-LDYMZIIASA-N
MW283.32 g/mol
LogP1.89
Rot. Bonds3

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

(9R,13R)-4-(difluoromethyl)-5-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (PubChem CID 69357979) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is (9R,13R)-4-(difluoromethyl)-5-(methoxymethyl)-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-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
PubChem CID69357979
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name(9R,13R)-4-(difluoromethyl)-5-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESCOCc1cc2c(nc1C(F)F)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C14H19F2N3O/c1-8-5-17-6-11-4-9-3-10(7-20-2)12(13(15)16)18-14(9)19(8)11/h3,8,11,13,17H,4-7H2,1-2H3/t8-,11-/m1/s1
InChIKeyAUQWNSQKWQWYKG-LDYMZIIASA-N
XLogP1.89
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.89
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-(methoxymethyl)-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-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (CID 69357979) is (9R,13R)-4-(difluoromethyl)-5-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is COCc1cc2c(nc1C(F)F)N1[C@@H](CNC[C@H]1C)C2.
What is the InChIKey of (9R,13R)-4-(difluoromethyl)-5-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The InChIKey is AUQWNSQKWQWYKG-LDYMZIIASA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-8-5-17-6-11-4-9-3-10(7-20-2)12(13(15)16)18-14(9)19(8)11/h3,8,11,13,17H,4-7H2,1-2H3/t8-,11-/m1/s1.
What are the key properties of (9R,13R)-4-(difluoromethyl)-5-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
(9R,13R)-4-(difluoromethyl)-5-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene has a molecular weight of 283.32 g/mol, XLogP of 1.89, 3 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-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 69357979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).