4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one

C17H13F3NO2+ — CID 123713632

IUPAC4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one
SMILESC=[N+]1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C17H13F3NO2/c1-21-8-9-23-15-7-4-12(10-14(15)16(21)22)11-2-5-13(6-3-11)17(18,19)20/h2-7,10H,1,8-9H2/q+1
InChIKeyHFORJUTVIAKUGY-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.62
Rot. Bonds1

About 4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one

4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one (PubChem CID 123713632) has the molecular formula C17H13F3NO2+ and a molecular weight of 320.29 g/mol. Its IUPAC name is 4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one.

Molecular Properties

Compound Name4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one
PubChem CID123713632
Molecular FormulaC17H13F3NO2+
Molecular Weight320.29 g/mol
Exact Mass320.09
IUPAC Name4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one
SMILESC=[N+]1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C17H13F3NO2/c1-21-8-9-23-15-7-4-12(10-14(15)16(21)22)11-2-5-13(6-3-11)17(18,19)20/h2-7,10H,1,8-9H2/q+1
InChIKeyHFORJUTVIAKUGY-UHFFFAOYSA-N
XLogP3.62
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 71183243
11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine
CID 71150292
5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
CID 89288630
(2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid
CID 118324859
N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
CID 71150266
N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
CID 71150565
(3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine
CID 71150488
tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid
CID 118289762
7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol
CID 163771632
tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate
CID 71150356
tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine
CID 144504312
[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253908

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one?
The IUPAC name of 4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one (CID 123713632) is 4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one.
What is the SMILES notation for 4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one?
The canonical SMILES for 4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one is C=[N+]1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1=O.
What is the InChIKey of 4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one?
The InChIKey is HFORJUTVIAKUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3NO2/c1-21-8-9-23-15-7-4-12(10-14(15)16(21)22)11-2-5-13(6-3-11)17(18,19)20/h2-7,10H,1,8-9H2/q+1.
What are the key properties of 4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one?
4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one has a molecular weight of 320.29 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one is sourced from PubChem (CID 123713632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).