(4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one

C19H16ClFN2O2 — CID 13094327

IUPAC(4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one
SMILESCN(C)/C=C1\C[N+]([O-])=C(c2ccccc2F)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C19H16ClFN2O2/c1-22(2)10-12-11-23(25)18(15-5-3-4-6-17(15)21)16-9-13(20)7-8-14(16)19(12)24/h3-10H,11H2,1-2H3/b12-10+
InChIKeyBZXFISJCUDAPKZ-ZRDIBKRKSA-N
MW358.80 g/mol
LogP3.47
Rot. Bonds2

About (4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one

(4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one (PubChem CID 13094327) has the molecular formula C19H16ClFN2O2 and a molecular weight of 358.80 g/mol. Its IUPAC name is (4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one.

Molecular Properties

Compound Name(4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one
PubChem CID13094327
Molecular FormulaC19H16ClFN2O2
Molecular Weight358.80 g/mol
Exact Mass358.09
IUPAC Name(4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one
SMILESCN(C)/C=C1\C[N+]([O-])=C(c2ccccc2F)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C19H16ClFN2O2/c1-22(2)10-12-11-23(25)18(15-5-3-4-6-17(15)21)16-9-13(20)7-8-14(16)19(12)24/h3-10H,11H2,1-2H3/b12-10+
InChIKeyBZXFISJCUDAPKZ-ZRDIBKRKSA-N
XLogP3.47
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one?
The IUPAC name of (4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one (CID 13094327) is (4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one.
What is the SMILES notation for (4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one?
The canonical SMILES for (4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one is CN(C)/C=C1\C[N+]([O-])=C(c2ccccc2F)c2cc(Cl)ccc2C1=O.
What is the InChIKey of (4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one?
The InChIKey is BZXFISJCUDAPKZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H16ClFN2O2/c1-22(2)10-12-11-23(25)18(15-5-3-4-6-17(15)21)16-9-13(20)7-8-14(16)19(12)24/h3-10H,11H2,1-2H3/b12-10+.
What are the key properties of (4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one?
(4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one has a molecular weight of 358.80 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one is sourced from PubChem (CID 13094327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).