tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C16H22FN3O4 — CID 174074844

IUPACtert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESC[C@H]1COc2cc(C(N)=NO)cc(F)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FN3O4/c1-9-8-23-13-6-10(14(18)19-22)5-12(17)11(13)7-20(9)15(21)24-16(2,3)4/h5-6,9,22H,7-8H2,1-4H3,(H2,18,19)/t9-/m0/s1
InChIKeyZREKFYFZGLHSHU-VIFPVBQESA-N
MW339.37 g/mol
LogP2.44
Rot. Bonds1

About tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 174074844) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID174074844
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Nametert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESC[C@H]1COc2cc(C(N)=NO)cc(F)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FN3O4/c1-9-8-23-13-6-10(14(18)19-22)5-12(17)11(13)7-20(9)15(21)24-16(2,3)4/h5-6,9,22H,7-8H2,1-4H3,(H2,18,19)/t9-/m0/s1
InChIKeyZREKFYFZGLHSHU-VIFPVBQESA-N
XLogP2.44
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-(2,2-dimethylpropanoyl)-6-fluoro-N'-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboximidamide
CID 174053887
tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate
CID 170562237
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate
CID 118230392
tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 95757300
tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate
CID 59809556
tert-butyl (3S)-3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 95757305
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate
CID 163862588
3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide
CID 102781366
tert-butyl (2S)-4-ethyl-2-methyl-5-oxopiperazine-1-carboxylate
CID 90740557
3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide
CID 91169954
3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide
CID 81286690

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 174074844) is tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is C[C@H]1COc2cc(C(N)=NO)cc(F)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is ZREKFYFZGLHSHU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-9-8-23-13-6-10(14(18)19-22)5-12(17)11(13)7-20(9)15(21)24-16(2,3)4/h5-6,9,22H,7-8H2,1-4H3,(H2,18,19)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-fluoro-8-(N'-hydroxycarbamimidoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 174074844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).