[(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate

C21H20FN3O5 — CID 23836572

IUPAC[(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
SMILESN#Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)NO)c2ccc(O)c(F)c2)cc1
InChIInChI=1S/C21H20FN3O5/c22-17-12-15(8-11-18(17)26)19(4-2-1-3-5-20(27)25-29)30-21(28)24-16-9-6-14(13-23)7-10-16/h3,5-12,19,26,29H,1-2,4H2,(H,24,28)(H,25,27)/b5-3+/t19-/m0/s1
InChIKeyHZVWKQDBVSOTKQ-JUGMSXHOSA-N
MW413.41 g/mol
LogP3.92
Rot. Bonds8

About [(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate

[(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23836572) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is [(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
PubChem CID23836572
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name[(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
SMILESN#Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)NO)c2ccc(O)c(F)c2)cc1
InChIInChI=1S/C21H20FN3O5/c22-17-12-15(8-11-18(17)26)19(4-2-1-3-5-20(27)25-29)30-21(28)24-16-9-6-14(13-23)7-10-16/h3,5-12,19,26,29H,1-2,4H2,(H,24,28)(H,25,27)/b5-3+/t19-/m0/s1
InChIKeyHZVWKQDBVSOTKQ-JUGMSXHOSA-N
XLogP3.92
TPSA131.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23892676
[(E,1R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920745
[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23749590
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
CID 23836459
[(E,1S)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23864551
(E,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(2-hydroxy-5-iodophenyl)hept-2-enoic acid
CID 23892608
[(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920637
[(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23976679
[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920734
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23892688

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The IUPAC name of [(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (CID 23836572) is [(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.
What is the SMILES notation for [(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The canonical SMILES for [(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is N#Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)NO)c2ccc(O)c(F)c2)cc1.
What is the InChIKey of [(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
The InChIKey is HZVWKQDBVSOTKQ-JUGMSXHOSA-N. The full InChI is InChI=1S/C21H20FN3O5/c22-17-12-15(8-11-18(17)26)19(4-2-1-3-5-20(27)25-29)30-21(28)24-16-9-6-14(13-23)7-10-16/h3,5-12,19,26,29H,1-2,4H2,(H,24,28)(H,25,27)/b5-3+/t19-/m0/s1.
What are the key properties of [(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?
[(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 413.41 g/mol, XLogP of 3.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23836572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).