(5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine

C17H17ClFN — CID 69418966

IUPAC(5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine
SMILESC[C@@]1(F)CNCCc2cc(-c3ccccc3Cl)ccc21
InChIInChI=1S/C17H17ClFN/c1-17(19)11-20-9-8-13-10-12(6-7-15(13)17)14-4-2-3-5-16(14)18/h2-7,10,20H,8-9,11H2,1H3/t17-/m1/s1
InChIKeyCJKHPVOLBWDJQG-QGZVFWFLSA-N
MW289.78 g/mol
LogP4.34
Rot. Bonds1

About (5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine

(5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine (PubChem CID 69418966) has the molecular formula C17H17ClFN and a molecular weight of 289.78 g/mol. Its IUPAC name is (5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name(5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine
PubChem CID69418966
Molecular FormulaC17H17ClFN
Molecular Weight289.78 g/mol
Exact Mass289.10
IUPAC Name(5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine
SMILESC[C@@]1(F)CNCCc2cc(-c3ccccc3Cl)ccc21
InChIInChI=1S/C17H17ClFN/c1-17(19)11-20-9-8-13-10-12(6-7-15(13)17)14-4-2-3-5-16(14)18/h2-7,10,20H,8-9,11H2,1H3/t17-/m1/s1
InChIKeyCJKHPVOLBWDJQG-QGZVFWFLSA-N
XLogP4.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine?
The IUPAC name of (5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine (CID 69418966) is (5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine.
What is the SMILES notation for (5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine?
The canonical SMILES for (5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine is C[C@@]1(F)CNCCc2cc(-c3ccccc3Cl)ccc21.
What is the InChIKey of (5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine?
The InChIKey is CJKHPVOLBWDJQG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17ClFN/c1-17(19)11-20-9-8-13-10-12(6-7-15(13)17)14-4-2-3-5-16(14)18/h2-7,10,20H,8-9,11H2,1H3/t17-/m1/s1.
What are the key properties of (5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine?
(5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine has a molecular weight of 289.78 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-(2-chlorophenyl)-5-fluoro-5-methyl-1,2,3,4-tetrahydro-3-benzazepine is sourced from PubChem (CID 69418966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).