N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H27FN2O5 — CID 163896499

IUPACN-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3CCC4OC(C)(C)OC4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H27FN2O5/c1-12(25)23-10-15-11-24(20(26)27-15)14-5-6-16(17(22)9-14)13-4-7-18-19(8-13)29-21(2,3)28-18/h5-6,9,13,15,18-19H,4,7-8,10-11H2,1-3H3,(H,23,25)/t13?,15-,18?,19?/m0/s1
InChIKeyQGCDRSJVGQTEJW-AUKHCUMBSA-N
MW406.45 g/mol
LogP3.07
Rot. Bonds4

About N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 163896499) has the molecular formula C21H27FN2O5 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID163896499
Molecular FormulaC21H27FN2O5
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC NameN-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3CCC4OC(C)(C)OC4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H27FN2O5/c1-12(25)23-10-15-11-24(20(26)27-15)14-5-6-16(17(22)9-14)13-4-7-18-19(8-13)29-21(2,3)28-18/h5-6,9,13,15,18-19H,4,7-8,10-11H2,1-3H3,(H,23,25)/t13?,15-,18?,19?/m0/s1
InChIKeyQGCDRSJVGQTEJW-AUKHCUMBSA-N
XLogP3.07
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22625716
N-[[(5S)-3-[3-fluoro-4-[(1R,3S)-3-hydroxy-4-oxocyclohexyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994588
N-[[(5S)-3-[3-fluoro-4-[(1R)-4-hydroxy-3-oxocyclohexyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 91299786
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
dimethylphosphane;N-[[(5S)-3-[3-fluoro-4-(4-hydroxycyclohexyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;N-[[(5S)-3-[3-fluoro-4-(4-oxocyclohexyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 161488217
N-[[3-[3-fluoro-4-(oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70342294
N-[[3-[3-fluoro-4-[(2S)-thian-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90913950
(5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate
CID 158144955
N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
N-[[3-[4-(3,3-dimethyl-2-oxoazetidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67692426

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 163896499) is N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(C3CCC4OC(C)(C)OC4C3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is QGCDRSJVGQTEJW-AUKHCUMBSA-N. The full InChI is InChI=1S/C21H27FN2O5/c1-12(25)23-10-15-11-24(20(26)27-15)14-5-6-16(17(22)9-14)13-4-7-18-19(8-13)29-21(2,3)28-18/h5-6,9,13,15,18-19H,4,7-8,10-11H2,1-3H3,(H,23,25)/t13?,15-,18?,19?/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 406.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 163896499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).