N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H26FN3O4 — CID 70201549

IUPACN-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCC4C(=O)CCCC4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H26FN3O4/c1-13(26)23-10-16-12-25(21(28)29-16)15-5-6-19(18(22)9-15)24-8-7-17-14(11-24)3-2-4-20(17)27/h5-6,9,14,16-17H,2-4,7-8,10-12H2,1H3,(H,23,26)
InChIKeyKLGSPZPOXRFFRF-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.48
Rot. Bonds4

About N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 70201549) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID70201549
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC NameN-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCC4C(=O)CCCC4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H26FN3O4/c1-13(26)23-10-16-12-25(21(28)29-16)15-5-6-19(18(22)9-15)24-8-7-17-14(11-24)3-2-4-20(17)27/h5-6,9,14,16-17H,2-4,7-8,10-12H2,1H3,(H,23,26)
InChIKeyKLGSPZPOXRFFRF-UHFFFAOYSA-N
XLogP2.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
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-[[(5S)-3-[3-fluoro-4-[4-[[(1S)-2-oxocyclohexyl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 140508575
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[4-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035
N-[[3-[4-(3-cyanopyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67132306
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-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
N-[[3-[4-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18700334
N-[[(5S)-3-[3-fluoro-4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142714003
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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 70201549) is N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(N3CCC4C(=O)CCCC4C3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is KLGSPZPOXRFFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-13(26)23-10-16-12-25(21(28)29-16)15-5-6-19(18(22)9-15)24-8-7-17-14(11-24)3-2-4-20(17)27/h5-6,9,14,16-17H,2-4,7-8,10-12H2,1H3,(H,23,26).
What are the key properties of N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 403.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 70201549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).