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

C12H15BrFN3 — CID 18455886

IUPAC(9R,13R)-5-bromo-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESC[C@@H]1CNC[C@H]2Cc3cc(Br)c(CF)nc3N21
InChIInChI=1S/C12H15BrFN3/c1-7-5-15-6-9-2-8-3-10(13)11(4-14)16-12(8)17(7)9/h3,7,9,15H,2,4-6H2,1H3/t7-,9-/m1/s1
InChIKeyMFPGYTQNQKUDKZ-VXNVDRBHSA-N
MW300.18 g/mol
LogP2.04
Rot. Bonds1

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

(9R,13R)-5-bromo-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (PubChem CID 18455886) has the molecular formula C12H15BrFN3 and a molecular weight of 300.18 g/mol. Its IUPAC name is (9R,13R)-5-bromo-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-bromo-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
PubChem CID18455886
Molecular FormulaC12H15BrFN3
Molecular Weight300.18 g/mol
Exact Mass299.04
IUPAC Name(9R,13R)-5-bromo-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESC[C@@H]1CNC[C@H]2Cc3cc(Br)c(CF)nc3N21
InChIInChI=1S/C12H15BrFN3/c1-7-5-15-6-9-2-8-3-10(13)11(4-14)16-12(8)17(7)9/h3,7,9,15H,2,4-6H2,1H3/t7-,9-/m1/s1
InChIKeyMFPGYTQNQKUDKZ-VXNVDRBHSA-N
XLogP2.04
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-5-bromo-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-bromo-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (CID 18455886) is (9R,13R)-5-bromo-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-bromo-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-bromo-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is C[C@@H]1CNC[C@H]2Cc3cc(Br)c(CF)nc3N21.
What is the InChIKey of (9R,13R)-5-bromo-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The InChIKey is MFPGYTQNQKUDKZ-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H15BrFN3/c1-7-5-15-6-9-2-8-3-10(13)11(4-14)16-12(8)17(7)9/h3,7,9,15H,2,4-6H2,1H3/t7-,9-/m1/s1.
What are the key properties of (9R,13R)-5-bromo-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
(9R,13R)-5-bromo-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene has a molecular weight of 300.18 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-5-bromo-4-(fluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 18455886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).