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

C17H22F3N3O3 — CID 66665339

IUPACtert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(c2cc(N)ccc2F)(C(F)F)CCOC1
InChIInChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(24)22-13-9-25-7-6-17(23-13,14(19)20)11-8-10(21)4-5-12(11)18/h4-5,8,14H,6-7,9,21H2,1-3H3,(H,22,23,24)
InChIKeyFRXMTWUVJOZLNP-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.21
Rot. Bonds2

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

tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate (PubChem CID 66665339) 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)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate
PubChem CID66665339
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nametert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(c2cc(N)ccc2F)(C(F)F)CCOC1
InChIInChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(24)22-13-9-25-7-6-17(23-13,14(19)20)11-8-10(21)4-5-12(11)18/h4-5,8,14H,6-7,9,21H2,1-3H3,(H,22,23,24)
InChIKeyFRXMTWUVJOZLNP-UHFFFAOYSA-N
XLogP3.21
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
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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Related Compounds

[(2R,5R)-5-(5-Amino-2-fluoro-phenyl)-2,5-dimethyl-2-trifluoromethyl-5,6-dihydro-2H-[1,4]oxazin-3-yl]-carbamic acid tert-butyl ester
CID 66666212
tert-butyl N-[(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126693463
N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 54576490
N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
CID 54576492
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
CID 54576493
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide
CID 54577576
N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
CID 54579578
[(R)-4-(5-amino-2-fluoro-phenyl)-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-2-yl]-carbamic acid tert-butyl ester
CID 58304160
(5R,6R)-5-(5-amino-2-fluoro-phenyl)-6-fluoro-5-methyl-2,5,6,7-tetrahydro-1,4-oxazepin-3-ylamine
CID 58562930
(R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine
CID 58562966
(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 58563031
(R)-5-(5-amino-2-fluoro-phenyl)-5-ethyl-6,6-difluoro-2,5,6,7-tetrahydro-[1,4]oxazepin-3-ylamine
CID 58563050

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate (CID 66665339) is tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-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-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate is CC(C)(C)OC(=O)NC1=NC(c2cc(N)ccc2F)(C(F)F)CCOC1.
What is the InChIKey of tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
The InChIKey is FRXMTWUVJOZLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(24)22-13-9-25-7-6-17(23-13,14(19)20)11-8-10(21)4-5-12(11)18/h4-5,8,14H,6-7,9,21H2,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
tert-butyl N-[5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate has a molecular weight of 373.38 g/mol, XLogP of 3.21, 2 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-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate is sourced from PubChem (CID 66665339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).