(5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C17H17F2N — CID 66905820

IUPAC(5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@@H]1CNCCc2cc(-c3c(F)cccc3F)ccc21
InChIInChI=1S/C17H17F2N/c1-11-10-20-8-7-12-9-13(5-6-14(11)12)17-15(18)3-2-4-16(17)19/h2-6,9,11,20H,7-8,10H2,1H3/t11-/m1/s1
InChIKeyRZDMWUDOLMGSFM-LLVKDONJSA-N
MW273.33 g/mol
LogP3.88
Rot. Bonds1

About (5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

(5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 66905820) has the molecular formula C17H17F2N and a molecular weight of 273.33 g/mol. Its IUPAC name is (5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name(5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID66905820
Molecular FormulaC17H17F2N
Molecular Weight273.33 g/mol
Exact Mass273.13
IUPAC Name(5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@@H]1CNCCc2cc(-c3c(F)cccc3F)ccc21
InChIInChI=1S/C17H17F2N/c1-11-10-20-8-7-12-9-13(5-6-14(11)12)17-15(18)3-2-4-16(17)19/h2-6,9,11,20H,7-8,10H2,1H3/t11-/m1/s1
InChIKeyRZDMWUDOLMGSFM-LLVKDONJSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of (5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 66905820) is (5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for (5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for (5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is C[C@@H]1CNCCc2cc(-c3c(F)cccc3F)ccc21.
What is the InChIKey of (5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is RZDMWUDOLMGSFM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17F2N/c1-11-10-20-8-7-12-9-13(5-6-14(11)12)17-15(18)3-2-4-16(17)19/h2-6,9,11,20H,7-8,10H2,1H3/t11-/m1/s1.
What are the key properties of (5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
(5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 273.33 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-(2,6-difluorophenyl)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 66905820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).