4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C15H18FN5O4 — CID 137297476

IUPAC4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(O)(CO)CNc1nonc1/C(=N/C1Cc2c(F)cccc21)NO
InChIInChI=1S/C15H18FN5O4/c1-15(23,7-22)6-17-13-12(20-25-21-13)14(19-24)18-11-5-9-8(11)3-2-4-10(9)16/h2-4,11,22-24H,5-7H2,1H3,(H,17,21)(H,18,19)
InChIKeyYIQLJINAZJWXNK-UHFFFAOYSA-N
MW351.34 g/mol
LogP0.39
Rot. Bonds6

About 4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137297476) has the molecular formula C15H18FN5O4 and a molecular weight of 351.34 g/mol. Its IUPAC name is 4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137297476
Molecular FormulaC15H18FN5O4
Molecular Weight351.34 g/mol
Exact Mass351.13
IUPAC Name4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(O)(CO)CNc1nonc1/C(=N/C1Cc2c(F)cccc21)NO
InChIInChI=1S/C15H18FN5O4/c1-15(23,7-22)6-17-13-12(20-25-21-13)14(19-24)18-11-5-9-8(11)3-2-4-10(9)16/h2-4,11,22-24H,5-7H2,1H3,(H,17,21)(H,18,19)
InChIKeyYIQLJINAZJWXNK-UHFFFAOYSA-N
XLogP0.39
TPSA136.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 50.39
H-Bond Donors ≤ 55
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 4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide with MolForge

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Related Compounds

2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea
CID 137297500
N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 160771433
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
N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137297295
4-[[(E)-2-(N-cyano-S-methylsulfonimidoyl)ethenyl]amino]-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137293537
4-amino-N'-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297264
N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[4-(methylsulfonimidoyl)butoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 137293525
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
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
3-[(6-fluoro-2-pyridinyl)amino]-2-methylpropane-1,2-diol
CID 66169557
N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137014402
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137297476) is 4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CC(O)(CO)CNc1nonc1/C(=N/C1Cc2c(F)cccc21)NO.
What is the InChIKey of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is YIQLJINAZJWXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O4/c1-15(23,7-22)6-17-13-12(20-25-21-13)14(19-24)18-11-5-9-8(11)3-2-4-10(9)16/h2-4,11,22-24H,5-7H2,1H3,(H,17,21)(H,18,19).
What are the key properties of 4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 351.34 g/mol, XLogP of 0.39, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137297476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).