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

C17H19F4N3O5 — CID 66666190

IUPACtert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(c2cc([N+](=O)[O-])ccc2F)(C(F)(F)F)CCOC1
InChIInChI=1S/C17H19F4N3O5/c1-15(2,3)29-14(25)22-13-9-28-7-6-16(23-13,17(19,20)21)11-8-10(24(26)27)4-5-12(11)18/h4-5,8H,6-7,9H2,1-3H3,(H,22,23,25)
InChIKeyBSKNGELYXWNFOF-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.84
Rot. Bonds2

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

tert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate (PubChem CID 66666190) has the molecular formula C17H19F4N3O5 and a molecular weight of 421.35 g/mol. Its IUPAC name is tert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate
PubChem CID66666190
Molecular FormulaC17H19F4N3O5
Molecular Weight421.35 g/mol
Exact Mass421.13
IUPAC Nametert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(c2cc([N+](=O)[O-])ccc2F)(C(F)(F)F)CCOC1
InChIInChI=1S/C17H19F4N3O5/c1-15(2,3)29-14(25)22-13-9-28-7-6-16(23-13,17(19,20)21)11-8-10(24(26)27)4-5-12(11)18/h4-5,8H,6-7,9H2,1-3H3,(H,22,23,25)
InChIKeyBSKNGELYXWNFOF-UHFFFAOYSA-N
XLogP3.84
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluoro-5-nitrophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126693460
tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]carbamate
CID 58304204
tert-butyl N-[(4R)-5,5-difluoro-4-(2-fluoro-5-nitrophenyl)-4-methyl-6H-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58304218
(5R,6R)-6-fluoro-5-(2-fluoro-5-nitro-phenyl)-5-methyl-2,5,6,7-tetrahydro-1,4-oxazepin-3-ylamine
CID 58562961
(5S)-5-(2-fluoro-5-nitrophenyl)-2,2,5-trimethyl-6,7-dihydro-1,4-oxazepin-3-amine
CID 58563011
(5S)-5-ethyl-5-(2-fluoro-5-nitrophenyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 58563090
(R)-5-ethyl-6,6-difluoro-5-(2-fluoro-5-nitro-phenyl)-2,5,6,7-tetrahydro-[1,4]oxazepin-3-ylamine
CID 58563126
(5S)-5-(2-fluoro-5-nitrophenyl)-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 58563150
[5-(3-Amino-phenyl)-5-difluoromethyl-5,6-dihydro-2H-[1,4]oxazin-3-yl]-carbamic acid tert-butyl ester
CID 66665306
Racemic [5-(5-amino-2-fluoro-phenyl)-5-difluoromethyl-2,5,6,7-tetrahydro-[1,4]oxazepin-3-yl]-carbamic acid tert-butyl ester
CID 66665339
[(R)-5-(5-Amino-2-fluoro-phenyl)-5-fluoromethyl-5,6-dihydro-2H-[1,4]oxazin-3-yl]-carbamic acid tert-butyl ester
CID 66665357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate (CID 66666190) is tert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate is CC(C)(C)OC(=O)NC1=NC(c2cc([N+](=O)[O-])ccc2F)(C(F)(F)F)CCOC1.
What is the InChIKey of tert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
The InChIKey is BSKNGELYXWNFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N3O5/c1-15(2,3)29-14(25)22-13-9-28-7-6-16(23-13,17(19,20)21)11-8-10(24(26)27)4-5-12(11)18/h4-5,8H,6-7,9H2,1-3H3,(H,22,23,25).
What are the key properties of tert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate?
tert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate has a molecular weight of 421.35 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-fluoro-5-nitrophenyl)-5-(trifluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-yl]carbamate is sourced from PubChem (CID 66666190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).