(E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine

C20H19BrClFN2 — CID 166548162

IUPAC(E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine
SMILESC=C(Cl)/N=C(\c1c(C)cccc1F)N1CCCCc2c(Br)cccc21
InChIInChI=1S/C20H19BrClFN2/c1-13-7-5-10-17(23)19(13)20(24-14(2)22)25-12-4-3-8-15-16(21)9-6-11-18(15)25/h5-7,9-11H,2-4,8,12H2,1H3/b24-20+
InChIKeyJGSBOIOKLQFYFC-HIXSDJFHSA-N
MW421.74 g/mol
LogP6.20
Rot. Bonds2

About (E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine

(E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine (PubChem CID 166548162) has the molecular formula C20H19BrClFN2 and a molecular weight of 421.74 g/mol. Its IUPAC name is (E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine.

Molecular Properties

Compound Name(E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine
PubChem CID166548162
Molecular FormulaC20H19BrClFN2
Molecular Weight421.74 g/mol
Exact Mass420.04
IUPAC Name(E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine
SMILESC=C(Cl)/N=C(\c1c(C)cccc1F)N1CCCCc2c(Br)cccc21
InChIInChI=1S/C20H19BrClFN2/c1-13-7-5-10-17(23)19(13)20(24-14(2)22)25-12-4-3-8-15-16(21)9-6-11-18(15)25/h5-7,9-11H,2-4,8,12H2,1H3/b24-20+
InChIKeyJGSBOIOKLQFYFC-HIXSDJFHSA-N
XLogP6.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.74
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine?
The IUPAC name of (E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine (CID 166548162) is (E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine.
What is the SMILES notation for (E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine?
The canonical SMILES for (E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine is C=C(Cl)/N=C(\c1c(C)cccc1F)N1CCCCc2c(Br)cccc21.
What is the InChIKey of (E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine?
The InChIKey is JGSBOIOKLQFYFC-HIXSDJFHSA-N. The full InChI is InChI=1S/C20H19BrClFN2/c1-13-7-5-10-17(23)19(13)20(24-14(2)22)25-12-4-3-8-15-16(21)9-6-11-18(15)25/h5-7,9-11H,2-4,8,12H2,1H3/b24-20+.
What are the key properties of (E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine?
(E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine has a molecular weight of 421.74 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-(1-chloroethenyl)-1-(2-fluoro-6-methylphenyl)methanimine is sourced from PubChem (CID 166548162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).