5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide

C19H23F3N6O6 — CID 143552067

IUPAC5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide
SMILESO=C(NC[C@H](O)CN(O)c1ccc(N2CCON(C(=O)Nc3ncco3)CC2)c(F)c1)C(F)F
InChIInChI=1S/C19H23F3N6O6/c20-14-9-12(27(32)11-13(29)10-24-17(30)16(21)22)1-2-15(14)26-4-5-28(34-8-6-26)19(31)25-18-23-3-7-33-18/h1-3,7,9,13,16,29,32H,4-6,8,10-11H2,(H,24,30)(H,23,25,31)/t13-/m0/s1
InChIKeyPSBDAEIJVBFNDA-ZDUSSCGKSA-N
MW488.42 g/mol
LogP1.04
Rot. Bonds8

About 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide

5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide (PubChem CID 143552067) has the molecular formula C19H23F3N6O6 and a molecular weight of 488.42 g/mol. Its IUPAC name is 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide
PubChem CID143552067
Molecular FormulaC19H23F3N6O6
Molecular Weight488.42 g/mol
Exact Mass488.16
IUPAC Name5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide
SMILESO=C(NC[C@H](O)CN(O)c1ccc(N2CCON(C(=O)Nc3ncco3)CC2)c(F)c1)C(F)F
InChIInChI=1S/C19H23F3N6O6/c20-14-9-12(27(32)11-13(29)10-24-17(30)16(21)22)1-2-15(14)26-4-5-28(34-8-6-26)19(31)25-18-23-3-7-33-18/h1-3,7,9,13,16,29,32H,4-6,8,10-11H2,(H,24,30)(H,23,25,31)/t13-/m0/s1
InChIKeyPSBDAEIJVBFNDA-ZDUSSCGKSA-N
XLogP1.04
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen
CID 143552068
5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide
CID 143551849
2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide
CID 143551992
N-[(2S)-3-[3,5-difluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]-2,2-difluoroacetamide;molecular hydrogen;pyridine-3-sulfinic acid
CID 143551861
2,2-difluoro-N-[[3-[3-fluoro-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 76699091
[2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate
CID 76699313
5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(2H-triazol-4-ylmethyl)-1,2,5-oxadiazepane-2-carboxamide
CID 160685292
2,2-difluoro-N-[[3-[3-fluoro-4-[2-[2-(tetrazol-2-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 76698945
N-(3-amino-2-hydroxypropyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 23278484
5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5-oxadiazepane-2-carboxamide
CID 89072899
5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(4-methylpiperazin-1-yl)-1,2,5-oxadiazepane-2-carboxamide
CID 76699342
5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyclopropyl-1,2,5-oxadiazepane-2-carboxamide
CID 76699358

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide?
The IUPAC name of 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide (CID 143552067) is 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide.
What is the SMILES notation for 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide?
The canonical SMILES for 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide is O=C(NC[C@H](O)CN(O)c1ccc(N2CCON(C(=O)Nc3ncco3)CC2)c(F)c1)C(F)F.
What is the InChIKey of 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide?
The InChIKey is PSBDAEIJVBFNDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23F3N6O6/c20-14-9-12(27(32)11-13(29)10-24-17(30)16(21)22)1-2-15(14)26-4-5-28(34-8-6-26)19(31)25-18-23-3-7-33-18/h1-3,7,9,13,16,29,32H,4-6,8,10-11H2,(H,24,30)(H,23,25,31)/t13-/m0/s1.
What are the key properties of 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide?
5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide has a molecular weight of 488.42 g/mol, XLogP of 1.04, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide is sourced from PubChem (CID 143552067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).