2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

C21H17F3N2O3 — CID 59085515

IUPAC2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESCOOC/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIInChI=1S/C21H17F3N2O3/c1-28-29-8-2-3-12-4-6-18-16(9-12)20-15(11-19(27)25-18)14-10-13(21(22,23)24)5-7-17(14)26-20/h2-7,9-10,26H,8,11H2,1H3,(H,25,27)/b3-2+
InChIKeyBXNNTONOOSNJLP-NSCUHMNNSA-N
MW402.37 g/mol
LogP4.94
Rot. Bonds4

About 2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (PubChem CID 59085515) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
PubChem CID59085515
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESCOOC/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIInChI=1S/C21H17F3N2O3/c1-28-29-8-2-3-12-4-6-18-16(9-12)20-15(11-19(27)25-18)14-10-13(21(22,23)24)5-7-17(14)26-20/h2-7,9-10,26H,8,11H2,1H3,(H,25,27)/b3-2+
InChIKeyBXNNTONOOSNJLP-NSCUHMNNSA-N
XLogP4.94
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-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 2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The IUPAC name of 2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (CID 59085515) is 2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The canonical SMILES for 2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is COOC/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2.
What is the InChIKey of 2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The InChIKey is BXNNTONOOSNJLP-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-28-29-8-2-3-12-4-6-18-16(9-12)20-15(11-19(27)25-18)14-10-13(21(22,23)24)5-7-17(14)26-20/h2-7,9-10,26H,8,11H2,1H3,(H,25,27)/b3-2+.
What are the key properties of 2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one has a molecular weight of 402.37 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is sourced from PubChem (CID 59085515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).