methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C19H22F2N4O5 — CID 59996387

IUPACmethyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCOC(=O)NC1[C@H]2CN(c3c(F)cc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C19H22F2N4O5/c1-9(26)22-5-11-6-25(19(28)30-11)10-3-14(20)17(15(21)4-10)24-7-12-13(8-24)16(12)23-18(27)29-2/h3-4,11-13,16H,5-8H2,1-2H3,(H,22,26)(H,23,27)/t11-,12-,13+,16?/m0/s1
InChIKeyXBQYDPZHMZAMQY-RAGMHUQYSA-N
MW424.40 g/mol
LogP1.22
Rot. Bonds5

About methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 59996387) has the molecular formula C19H22F2N4O5 and a molecular weight of 424.40 g/mol. Its IUPAC name is methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
PubChem CID59996387
Molecular FormulaC19H22F2N4O5
Molecular Weight424.40 g/mol
Exact Mass424.16
IUPAC Namemethyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCOC(=O)NC1[C@H]2CN(c3c(F)cc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C19H22F2N4O5/c1-9(26)22-5-11-6-25(19(28)30-11)10-3-14(20)17(15(21)4-10)24-7-12-13(8-24)16(12)23-18(27)29-2/h3-4,11-13,16H,5-8H2,1-2H3,(H,22,26)(H,23,27)/t11-,12-,13+,16?/m0/s1
InChIKeyXBQYDPZHMZAMQY-RAGMHUQYSA-N
XLogP1.22
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate with MolForge

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Related Compounds

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-(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
N-[[3-[3,5-difluoro-4-(6-oxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155327147
N-[[3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 135148499
N-[[(5S)-3-[4-[3-(carbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155319476
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-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67499529
methyl N-[(3S,4S)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-methylpyrrolidin-3-yl]carbamate
CID 70197333
N-[[(5S)-3-[3,5-difluoro-4-[(1S,5R)-3-hydroxy-3-thioniabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 153101011
N-[[(5S)-3-[3,5-difluoro-4-[(7Z)-7-methoxyimino-5-azaspiro[2.4]heptan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 46182570
methyl N-[[3-(1-cyclopropyl-7-fluoro-2-oxo-3H-indol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 69275405

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The IUPAC name of methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 59996387) is methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.
What is the SMILES notation for methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The canonical SMILES for methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is COC(=O)NC1[C@H]2CN(c3c(F)cc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12.
What is the InChIKey of methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The InChIKey is XBQYDPZHMZAMQY-RAGMHUQYSA-N. The full InChI is InChI=1S/C19H22F2N4O5/c1-9(26)22-5-11-6-25(19(28)30-11)10-3-14(20)17(15(21)4-10)24-7-12-13(8-24)16(12)23-18(27)29-2/h3-4,11-13,16H,5-8H2,1-2H3,(H,22,26)(H,23,27)/t11-,12-,13+,16?/m0/s1.
What are the key properties of methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 424.40 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 59996387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).