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

C17H22F3N3O3 — CID 66666055

IUPACtert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(C)(c2cc(N)ccc2F)C(F)(F)COC1
InChIInChI=1S/C17H22F3N3O3/c1-15(2,3)26-14(24)22-13-8-25-9-17(19,20)16(4,23-13)11-7-10(21)5-6-12(11)18/h5-7H,8-9,21H2,1-4H3,(H,22,23,24)
InChIKeyMPJCPQQAONIJHS-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.21
Rot. Bonds1

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

tert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate (PubChem CID 66666055) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is tert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate
PubChem CID66666055
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nametert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(C)(c2cc(N)ccc2F)C(F)(F)COC1
InChIInChI=1S/C17H22F3N3O3/c1-15(2,3)26-14(24)22-13-8-25-9-17(19,20)16(4,23-13)11-7-10(21)5-6-12(11)18/h5-7H,8-9,21H2,1-4H3,(H,22,23,24)
InChIKeyMPJCPQQAONIJHS-UHFFFAOYSA-N
XLogP3.21
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.21
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)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate (CID 66666055) is tert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate is CC(C)(C)OC(=O)NC1=NC(C)(c2cc(N)ccc2F)C(F)(F)COC1.
What is the InChIKey of tert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate?
The InChIKey is MPJCPQQAONIJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-15(2,3)26-14(24)22-13-8-25-9-17(19,20)16(4,23-13)11-7-10(21)5-6-12(11)18/h5-7H,8-9,21H2,1-4H3,(H,22,23,24).
What are the key properties of tert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate?
tert-butyl N-[5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate has a molecular weight of 373.38 g/mol, XLogP of 3.21, 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)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-yl]carbamate is sourced from PubChem (CID 66666055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).