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

C19H23F2N3 — CID 137401168

IUPAC2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine
SMILESCN1CCCCN(C)c2nc(-c3cccc(C(C)(F)F)c3)ccc21
InChIInChI=1S/C19H23F2N3/c1-19(20,21)15-8-6-7-14(13-15)16-9-10-17-18(22-16)24(3)12-5-4-11-23(17)2/h6-10,13H,4-5,11-12H2,1-3H3
InChIKeyJLPGUSWNOHOEAH-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.53
Rot. Bonds2

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

2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine (PubChem CID 137401168) has the molecular formula C19H23F2N3 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine
PubChem CID137401168
Molecular FormulaC19H23F2N3
Molecular Weight331.41 g/mol
Exact Mass331.19
IUPAC Name2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine
SMILESCN1CCCCN(C)c2nc(-c3cccc(C(C)(F)F)c3)ccc21
InChIInChI=1S/C19H23F2N3/c1-19(20,21)15-8-6-7-14(13-15)16-9-10-17-18(22-16)24(3)12-5-4-11-23(17)2/h6-10,13H,4-5,11-12H2,1-3H3
InChIKeyJLPGUSWNOHOEAH-UHFFFAOYSA-N
XLogP4.53
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine?
The IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine (CID 137401168) is 2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine is CN1CCCCN(C)c2nc(-c3cccc(C(C)(F)F)c3)ccc21.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine?
The InChIKey is JLPGUSWNOHOEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3/c1-19(20,21)15-8-6-7-14(13-15)16-9-10-17-18(22-16)24(3)12-5-4-11-23(17)2/h6-10,13H,4-5,11-12H2,1-3H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine?
2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine has a molecular weight of 331.41 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)phenyl]-5,10-dimethyl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine is sourced from PubChem (CID 137401168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).