N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H27FN4O5 — CID 10296600

IUPACN-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCOCCO/N=C/C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C21H27FN4O5/c1-13(27)23-8-15-10-26(21(28)31-15)14-3-4-20(19(22)7-14)25-11-17-16(18(17)12-25)9-24-30-6-5-29-2/h3-4,7,9,15-18H,5-6,8,10-12H2,1-2H3,(H,23,27)/b24-9+/t15-,16?,17-,18+/m0/s1
InChIKeyDEVCOKACFOKHND-QQPGGQJRSA-N
MW434.47 g/mol
LogP1.62
Rot. Bonds9

About N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10296600) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10296600
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCOCCO/N=C/C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C21H27FN4O5/c1-13(27)23-8-15-10-26(21(28)31-15)14-3-4-20(19(22)7-14)25-11-17-16(18(17)12-25)9-24-30-6-5-29-2/h3-4,7,9,15-18H,5-6,8,10-12H2,1-2H3,(H,23,27)/b24-9+/t15-,16?,17-,18+/m0/s1
InChIKeyDEVCOKACFOKHND-QQPGGQJRSA-N
XLogP1.62
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[3-[3-fluoro-4-[2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18700318
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[3-[3-fluoro-4-[3-(methoxymethylidene)azetidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70197464
N-[[3-[3-fluoro-4-[3-(methoxyiminomethyl)-2H-imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57254284
tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771012
N-[[3-[3-fluoro-4-[4-[2-(methoxymethoxy)ethoxyimino]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22913016
N-[[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18391862
N-[[3-[3-fluoro-4-(2-formyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18700323
N-[[(5S)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10904865

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10296600) is N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is COCCO/N=C/C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is DEVCOKACFOKHND-QQPGGQJRSA-N. The full InChI is InChI=1S/C21H27FN4O5/c1-13(27)23-8-15-10-26(21(28)31-15)14-3-4-20(19(22)7-14)25-11-17-16(18(17)12-25)9-24-30-6-5-29-2/h3-4,7,9,15-18H,5-6,8,10-12H2,1-2H3,(H,23,27)/b24-9+/t15-,16?,17-,18+/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 434.47 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10296600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).