tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate

C17H21F4N3O3 — CID 66665843

IUPACtert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(c2cc(N)ccc2F)(C(F)(F)F)CCOC1
InChIInChI=1S/C17H21F4N3O3/c1-15(2,3)27-14(25)23-13-9-26-7-6-16(24-13,17(19,20)21)11-8-10(22)4-5-12(11)18/h4-5,8H,6-7,9,22H2,1-3H3,(H,23,24,25)
InChIKeyYHYLUUDTQNFBFU-UHFFFAOYSA-N
MW391.37 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate

tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate (PubChem CID 66665843) has the molecular formula C17H21F4N3O3 and a molecular weight of 391.37 g/mol. Its IUPAC name is tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate
PubChem CID66665843
Molecular FormulaC17H21F4N3O3
Molecular Weight391.37 g/mol
Exact Mass391.15
IUPAC Nametert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(c2cc(N)ccc2F)(C(F)(F)F)CCOC1
InChIInChI=1S/C17H21F4N3O3/c1-15(2,3)27-14(25)23-13-9-26-7-6-16(24-13,17(19,20)21)11-8-10(22)4-5-12(11)18/h4-5,8H,6-7,9,22H2,1-3H3,(H,23,24,25)
InChIKeyYHYLUUDTQNFBFU-UHFFFAOYSA-N
XLogP3.51
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate (CID 66665843) is tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate is CC(C)(C)OC(=O)NC1=NC(c2cc(N)ccc2F)(C(F)(F)F)CCOC1.
What is the InChIKey of tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
The InChIKey is YHYLUUDTQNFBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4N3O3/c1-15(2,3)27-14(25)23-13-9-26-7-6-16(24-13,17(19,20)21)11-8-10(22)4-5-12(11)18/h4-5,8H,6-7,9,22H2,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate has a molecular weight of 391.37 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate is sourced from PubChem (CID 66665843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).