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

C22H29F4N7O5 — CID 76699342

IUPAC5-[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
SMILESCN1CCN(NC(=O)N2CCN(c3c(F)cc(N4CC(CNC(=O)C(F)F)OC4=O)cc3F)CCO2)CC1
InChIInChI=1S/C22H29F4N7O5/c1-29-2-5-31(6-3-29)28-21(35)33-7-4-30(8-9-37-33)18-16(23)10-14(11-17(18)24)32-13-15(38-22(32)36)12-27-20(34)19(25)26/h10-11,15,19H,2-9,12-13H2,1H3,(H,27,34)(H,28,35)
InChIKeySMTPLDVVWNLBJQ-UHFFFAOYSA-N
MW547.51 g/mol
LogP0.60
Rot. Bonds6

About 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

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 (PubChem CID 76699342) has the molecular formula C22H29F4N7O5 and a molecular weight of 547.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID76699342
Molecular FormulaC22H29F4N7O5
Molecular Weight547.51 g/mol
Exact Mass547.22
IUPAC Name5-[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
SMILESCN1CCN(NC(=O)N2CCN(c3c(F)cc(N4CC(CNC(=O)C(F)F)OC4=O)cc3F)CCO2)CC1
InChIInChI=1S/C22H29F4N7O5/c1-29-2-5-31(6-3-29)28-21(35)33-7-4-30(8-9-37-33)18-16(23)10-14(11-17(18)24)32-13-15(38-22(32)36)12-27-20(34)19(25)26/h10-11,15,19H,2-9,12-13H2,1H3,(H,27,34)(H,28,35)
InChIKeySMTPLDVVWNLBJQ-UHFFFAOYSA-N
XLogP0.60
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 90243676
N-[[3-[3,5-difluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 76699270
N-[[(5S)-3-[3,5-difluoro-4-[2-(2-hydroxybenzoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 59531451
N-[[(5S)-3-[4-[2-[2-[[(Z)-2-amino-3-hydrazinylprop-2-enyl]amino]acetyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 89072815
N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 143551944
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89067473
(5S)-3-[3,5-difluoro-4-[2-(2-methylpropanoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
CID 148969065
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
methyl 3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 90756656
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
[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]-2,6-difluorophenyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5-oxadiazepane-2-carboxamide
CID 158418053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(NC(=O)N2CCN(c3c(F)cc(N4CC(CNC(=O)C(F)F)OC4=O)cc3F)CCO2)CC1.
What is the InChIKey of 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?
The InChIKey is SMTPLDVVWNLBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F4N7O5/c1-29-2-5-31(6-3-29)28-21(35)33-7-4-30(8-9-37-33)18-16(23)10-14(11-17(18)24)32-13-15(38-22(32)36)12-27-20(34)19(25)26/h10-11,15,19H,2-9,12-13H2,1H3,(H,27,34)(H,28,35).
What are the key properties of 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?
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 has a molecular weight of 547.51 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76699342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).