2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide

C16H18FN5O5 — CID 146457383

IUPAC2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](CO)NC(=O)COc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C16H18FN5O5/c1-8(6-23)18-13(24)7-26-16-14(21-27-22-16)15(20-25)19-12-4-9-2-3-10(17)5-11(9)12/h2-3,5,8,12,23,25H,4,6-7H2,1H3,(H,18,24)(H,19,20)/t8-,12-/m0/s1
InChIKeyVBDUATKXBUGNKW-UFBFGSQYSA-N
MW379.35 g/mol
LogP0.11
Rot. Bonds7

About 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide

2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (PubChem CID 146457383) has the molecular formula C16H18FN5O5 and a molecular weight of 379.35 g/mol. Its IUPAC name is 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
PubChem CID146457383
Molecular FormulaC16H18FN5O5
Molecular Weight379.35 g/mol
Exact Mass379.13
IUPAC Name2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](CO)NC(=O)COc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C16H18FN5O5/c1-8(6-23)18-13(24)7-26-16-14(21-27-22-16)15(20-25)19-12-4-9-2-3-10(17)5-11(9)12/h2-3,5,8,12,23,25H,4,6-7H2,1H3,(H,18,24)(H,19,20)/t8-,12-/m0/s1
InChIKeyVBDUATKXBUGNKW-UFBFGSQYSA-N
XLogP0.11
TPSA142.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide with MolForge

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Related Compounds

N-[2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]acetamide
CID 137287916
2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-(2-hydroxyethyl)propanamide
CID 142441943
N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 137287878
2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137297481
2-amino-2-[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide
CID 137297243
N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137297237
4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297232
N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[(1-imino-1-oxothietan-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 154030848
2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 166855179
N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157206772
4-amino-N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297272
N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 158048990

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (CID 146457383) is 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide is C[C@@H](CO)NC(=O)COc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO.
What is the InChIKey of 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is VBDUATKXBUGNKW-UFBFGSQYSA-N. The full InChI is InChI=1S/C16H18FN5O5/c1-8(6-23)18-13(24)7-26-16-14(21-27-22-16)15(20-25)19-12-4-9-2-3-10(17)5-11(9)12/h2-3,5,8,12,23,25H,4,6-7H2,1H3,(H,18,24)(H,19,20)/t8-,12-/m0/s1.
What are the key properties of 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 379.35 g/mol, XLogP of 0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-[(2S)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 146457383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).