8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium

C20H23FN+ — CID 123984092

IUPAC8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium
SMILESC=C1C[n+]2c(CF)cccc2-c2ccccc2C1(CC)CC
InChIInChI=1S/C20H23FN/c1-4-20(5-2)15(3)14-22-16(13-21)9-8-12-19(22)17-10-6-7-11-18(17)20/h6-12H,3-5,13-14H2,1-2H3/q+1
InChIKeyZXCQNEZJQZDZKS-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.74
Rot. Bonds3

About 8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium

8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium (PubChem CID 123984092) has the molecular formula C20H23FN+ and a molecular weight of 296.41 g/mol. Its IUPAC name is 8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium.

Molecular Properties

Compound Name8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium
PubChem CID123984092
Molecular FormulaC20H23FN+
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium
SMILESC=C1C[n+]2c(CF)cccc2-c2ccccc2C1(CC)CC
InChIInChI=1S/C20H23FN/c1-4-20(5-2)15(3)14-22-16(13-21)9-8-12-19(22)17-10-6-7-11-18(17)20/h6-12H,3-5,13-14H2,1-2H3/q+1
InChIKeyZXCQNEZJQZDZKS-UHFFFAOYSA-N
XLogP4.74
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium with MolForge

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

Launch Full Analysis

Related Compounds

9-ethyl-9-propylfluorene
CID 123584741
(9-ethylfluoren-9-yl)methanethiol
CID 167224564
2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123556563
9,9-diethylfluoren-2-ol
CID 163996675
8,9-diethyl-8,14-dimethyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
CID 123201333
9,9-diethyl-4-methylfluorene
CID 145474512
2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123670434
CID 173482166
CID 173482166
9,9-di(docosyl)fluorene
CID 22568526
9,9-didecylfluorene
CID 5135289
9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene
CID 123442423
9-propyl-9-(3,3,3-trifluoropropyl)fluorene
CID 118371894

Frequently Asked Questions

What is the IUPAC name of 8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium?
The IUPAC name of 8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium (CID 123984092) is 8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium.
What is the SMILES notation for 8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium?
The canonical SMILES for 8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium is C=C1C[n+]2c(CF)cccc2-c2ccccc2C1(CC)CC.
What is the InChIKey of 8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium?
The InChIKey is ZXCQNEZJQZDZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN/c1-4-20(5-2)15(3)14-22-16(13-21)9-8-12-19(22)17-10-6-7-11-18(17)20/h6-12H,3-5,13-14H2,1-2H3/q+1.
What are the key properties of 8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium?
8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium has a molecular weight of 296.41 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-diethyl-4-(fluoromethyl)-7-methylidene-6H-pyrido[2,1-a][2]benzazepin-5-ium is sourced from PubChem (CID 123984092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).