tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine

C26H32F3N3O3 — CID 144504312

IUPACtert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine
SMILESCNC(=O)OC(C)(C)C.FC(F)(F)c1ccc(-c2ccc3c(c2)C(N2CCCC2)=NCCO3)cc1
InChIInChI=1S/C20H19F3N2O.C6H13NO2/c21-20(22,23)16-6-3-14(4-7-16)15-5-8-18-17(13-15)19(24-9-12-26-18)25-10-1-2-11-25;1-6(2,3)9-5(8)7-4/h3-8,13H,1-2,9-12H2;1-4H3,(H,7,8)
InChIKeyUMRXYPCPLGWGDT-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.75
Rot. Bonds1

About tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine

tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine (PubChem CID 144504312) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine
PubChem CID144504312
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Nametert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine
SMILESCNC(=O)OC(C)(C)C.FC(F)(F)c1ccc(-c2ccc3c(c2)C(N2CCCC2)=NCCO3)cc1
InChIInChI=1S/C20H19F3N2O.C6H13NO2/c21-20(22,23)16-6-3-14(4-7-16)15-5-8-18-17(13-15)19(24-9-12-26-18)25-10-1-2-11-25;1-6(2,3)9-5(8)7-4/h3-8,13H,1-2,9-12H2;1-4H3,(H,7,8)
InChIKeyUMRXYPCPLGWGDT-UHFFFAOYSA-N
XLogP5.75
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine 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

11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine
CID 71150292
tert-butyl-[1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-yl]carbamic acid
CID 118289762
(3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine
CID 71150488
tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate
CID 71150356
(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-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
CID 71150565
4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one
CID 123713632
N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
CID 71150266
morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]methanone
CID 70983578
tert-butyl N-[(3R)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]pyrrolidin-3-yl]carbamate
CID 144504426
(3S)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 71183243
tert-butyl N-methylcarbamate;7-(2-chloro-5-methoxyphenyl)-3,4-dihydro-2H-chromene
CID 144987202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine?
The IUPAC name of tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine (CID 144504312) is tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine.
What is the SMILES notation for tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine?
The canonical SMILES for tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine is CNC(=O)OC(C)(C)C.FC(F)(F)c1ccc(-c2ccc3c(c2)C(N2CCCC2)=NCCO3)cc1.
What is the InChIKey of tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine?
The InChIKey is UMRXYPCPLGWGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O.C6H13NO2/c21-20(22,23)16-6-3-14(4-7-16)15-5-8-18-17(13-15)19(24-9-12-26-18)25-10-1-2-11-25;1-6(2,3)9-5(8)7-4/h3-8,13H,1-2,9-12H2;1-4H3,(H,7,8).
What are the key properties of tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine?
tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine has a molecular weight of 491.55 g/mol, XLogP of 5.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;5-pyrrolidin-1-yl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepine is sourced from PubChem (CID 144504312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).