5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine

C17H19F3N4 — CID 137401189

IUPAC5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine
SMILESCN1CCCCN(C)c2nc(-c3cncc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H19F3N4/c1-23-7-3-4-8-24(2)16-15(23)6-5-14(22-16)12-9-13(11-21-10-12)17(18,19)20/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyAPMCLRXIURJTQJ-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.83
Rot. Bonds1

About 5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine

5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine (PubChem CID 137401189) has the molecular formula C17H19F3N4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine.

Molecular Properties

Compound Name5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine
PubChem CID137401189
Molecular FormulaC17H19F3N4
Molecular Weight336.36 g/mol
Exact Mass336.16
IUPAC Name5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine
SMILESCN1CCCCN(C)c2nc(-c3cncc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C17H19F3N4/c1-23-7-3-4-8-24(2)16-15(23)6-5-14(22-16)12-9-13(11-21-10-12)17(18,19)20/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyAPMCLRXIURJTQJ-UHFFFAOYSA-N
XLogP3.83
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine?
The IUPAC name of 5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine (CID 137401189) is 5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine.
What is the SMILES notation for 5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine?
The canonical SMILES for 5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine is CN1CCCCN(C)c2nc(-c3cncc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine?
The InChIKey is APMCLRXIURJTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4/c1-23-7-3-4-8-24(2)16-15(23)6-5-14(22-16)12-9-13(11-21-10-12)17(18,19)20/h5-6,9-11H,3-4,7-8H2,1-2H3.
What are the key properties of 5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine?
5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine has a molecular weight of 336.36 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine is sourced from PubChem (CID 137401189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).