12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium

C17H13F3N2O — CID 173263365

IUPAC12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium
SMILES[O-][N+]1=c2ccc(C(F)(F)F)cc2=C2CCNC3=CC=CCC3=C21
InChIInChI=1S/C17H13F3N2O/c18-17(19,20)10-5-6-15-13(9-10)11-7-8-21-14-4-2-1-3-12(14)16(11)22(15)23/h1-2,4-6,9,21H,3,7-8H2
InChIKeyMBGQWDJSNUWPRG-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.95
Rot. Bonds

About 12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium

12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium (PubChem CID 173263365) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium.

Molecular Properties

Compound Name12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium
PubChem CID173263365
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium
SMILES[O-][N+]1=c2ccc(C(F)(F)F)cc2=C2CCNC3=CC=CCC3=C21
InChIInChI=1S/C17H13F3N2O/c18-17(19,20)10-5-6-15-13(9-10)11-7-8-21-14-4-2-1-3-12(14)16(11)22(15)23/h1-2,4-6,9,21H,3,7-8H2
InChIKeyMBGQWDJSNUWPRG-UHFFFAOYSA-N
XLogP1.95
TPSA38.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium?
The IUPAC name of 12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium (CID 173263365) is 12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium.
What is the SMILES notation for 12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium?
The canonical SMILES for 12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium is [O-][N+]1=c2ccc(C(F)(F)F)cc2=C2CCNC3=CC=CCC3=C21.
What is the InChIKey of 12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium?
The InChIKey is MBGQWDJSNUWPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c18-17(19,20)10-5-6-15-13(9-10)11-7-8-21-14-4-2-1-3-12(14)16(11)22(15)23/h1-2,4-6,9,21H,3,7-8H2.
What are the key properties of 12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium?
12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium has a molecular weight of 318.30 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxido-9-(trifluoromethyl)-1,5,6,7-tetrahydroindolo[3,2-d][1]benzazepin-12-ium is sourced from PubChem (CID 173263365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).