5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide

C21H26F2N6O6 — CID 90243663

IUPAC5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide
SMILESCC(=O)NC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)NC4C=C(C)ON4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H26F2N6O6/c1-12-7-18(26-35-12)25-20(31)29-4-3-27(5-6-33-29)19-16(22)8-14(9-17(19)23)28-11-15(34-21(28)32)10-24-13(2)30/h7-9,15,18,26H,3-6,10-11H2,1-2H3,(H,24,30)(H,25,31)/t15-,18?/m0/s1
InChIKeyQMKZSEOOCZGEKO-BUSXIPJBSA-N
MW496.47 g/mol
LogP0.95
Rot. Bonds5

About 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide

5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide (PubChem CID 90243663) has the molecular formula C21H26F2N6O6 and a molecular weight of 496.47 g/mol. Its IUPAC name is 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide
PubChem CID90243663
Molecular FormulaC21H26F2N6O6
Molecular Weight496.47 g/mol
Exact Mass496.19
IUPAC Name5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide
SMILESCC(=O)NC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)NC4C=C(C)ON4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H26F2N6O6/c1-12-7-18(26-35-12)25-20(31)29-4-3-27(5-6-33-29)19-16(22)8-14(9-17(19)23)28-11-15(34-21(28)32)10-24-13(2)30/h7-9,15,18,26H,3-6,10-11H2,1-2H3,(H,24,30)(H,25,31)/t15-,18?/m0/s1
InChIKeyQMKZSEOOCZGEKO-BUSXIPJBSA-N
XLogP0.95
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyclopropyl-1,2,5-oxadiazepane-2-carboxamide
CID 76699358
N-cyclopropyl-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
CID 159158800
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
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
N-[[3-[4-[2-[2-[diazenyl(methanimidoyl)amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143551816
N-[[(5S)-3-[3,5-difluoro-4-(2-pyridin-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59531582
3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 22505084
N-[[(5S)-3-[4-[3-(carbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155319476
N-[[(5S)-3-[3,5-difluoro-4-[4-(4-fluorophenyl)-4-oxo-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25006795
O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 160913141
5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide
CID 59531433

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide?
The IUPAC name of 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide (CID 90243663) is 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide.
What is the SMILES notation for 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide?
The canonical SMILES for 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide is CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)NC4C=C(C)ON4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide?
The InChIKey is QMKZSEOOCZGEKO-BUSXIPJBSA-N. The full InChI is InChI=1S/C21H26F2N6O6/c1-12-7-18(26-35-12)25-20(31)29-4-3-27(5-6-33-29)19-16(22)8-14(9-17(19)23)28-11-15(34-21(28)32)10-24-13(2)30/h7-9,15,18,26H,3-6,10-11H2,1-2H3,(H,24,30)(H,25,31)/t15-,18?/m0/s1.
What are the key properties of 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide?
5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide has a molecular weight of 496.47 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(5-methyl-2,3-dihydro-1,2-oxazol-3-yl)-1,2,5-oxadiazepane-2-carboxamide is sourced from PubChem (CID 90243663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).