8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine

C17H17ClFN — CID 69034203

IUPAC8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCN1CCCCc2cc(-c3ccccc3F)c(Cl)cc21
InChIInChI=1S/C17H17ClFN/c1-20-9-5-4-6-12-10-14(15(18)11-17(12)20)13-7-2-3-8-16(13)19/h2-3,7-8,10-11H,4-6,9H2,1H3
InChIKeyHVFBZOCGVFNOOF-UHFFFAOYSA-N
MW289.78 g/mol
LogP4.92
Rot. Bonds1

About 8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine

8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 69034203) has the molecular formula C17H17ClFN and a molecular weight of 289.78 g/mol. Its IUPAC name is 8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID69034203
Molecular FormulaC17H17ClFN
Molecular Weight289.78 g/mol
Exact Mass289.10
IUPAC Name8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCN1CCCCc2cc(-c3ccccc3F)c(Cl)cc21
InChIInChI=1S/C17H17ClFN/c1-20-9-5-4-6-12-10-14(15(18)11-17(12)20)13-7-2-3-8-16(13)19/h2-3,7-8,10-11H,4-6,9H2,1H3
InChIKeyHVFBZOCGVFNOOF-UHFFFAOYSA-N
XLogP4.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Clomipramine
CID 2801
Clomipramine Hydrochloride
CID 68539
Norclomipramine
CID 622606
Didemethylclomipramine
CID 3085253
N-Oxide chlorimipramine
CID 29976360
N-Desmethyl Clomipramine Hydrochloride
CID 16219718
MAT2A inhibitor 4
CID 60141313
Clomipramine(1+)
CID 4336361
11-(2-Chlorophenyl)-5-methyl-6,11-dihydrobenzo[c][1]benzazepine
CID 9948963
5H-Dibenz(b,f)azepine, 7-chloro-10-(2-(dimethylamino)ethyl)-5-methyl-
CID 207676
Clomipramine-D3
CID 45358947
2-Chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine
CID 89419291

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine (CID 69034203) is 8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine is CN1CCCCc2cc(-c3ccccc3F)c(Cl)cc21.
What is the InChIKey of 8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is HVFBZOCGVFNOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN/c1-20-9-5-4-6-12-10-14(15(18)11-17(12)20)13-7-2-3-8-16(13)19/h2-3,7-8,10-11H,4-6,9H2,1H3.
What are the key properties of 8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine?
8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 289.78 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(2-fluorophenyl)-1-methyl-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 69034203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).