N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H19BrFN3O3 — CID 10140855

IUPACN-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cncc4ccccc34)c(F)c2)C(=O)O1
InChIInChI=1S/C23H19BrFN3O3/c1-14(29)27-11-18-13-28(23(30)31-18)17-7-6-15(22(25)9-17)8-21(24)20-12-26-10-16-4-2-3-5-19(16)20/h2-10,12,18H,11,13H2,1H3,(H,27,29)/b21-8-/t18-/m0/s1
InChIKeyZBZDZRDBFHWGTA-PXSLILGDSA-N
MW484.33 g/mol
LogP4.73
Rot. Bonds5

About N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10140855) has the molecular formula C23H19BrFN3O3 and a molecular weight of 484.33 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10140855
Molecular FormulaC23H19BrFN3O3
Molecular Weight484.33 g/mol
Exact Mass483.06
IUPAC NameN-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cncc4ccccc34)c(F)c2)C(=O)O1
InChIInChI=1S/C23H19BrFN3O3/c1-14(29)27-11-18-13-28(23(30)31-18)17-7-6-15(22(25)9-17)8-21(24)20-12-26-10-16-4-2-3-5-19(16)20/h2-10,12,18H,11,13H2,1H3,(H,27,29)/b21-8-/t18-/m0/s1
InChIKeyZBZDZRDBFHWGTA-PXSLILGDSA-N
XLogP4.73
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10140855) is N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cncc4ccccc34)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is ZBZDZRDBFHWGTA-PXSLILGDSA-N. The full InChI is InChI=1S/C23H19BrFN3O3/c1-14(29)27-11-18-13-28(23(30)31-18)17-7-6-15(22(25)9-17)8-21(24)20-12-26-10-16-4-2-3-5-19(16)20/h2-10,12,18H,11,13H2,1H3,(H,27,29)/b21-8-/t18-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 484.33 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[(Z)-2-bromo-2-isoquinolin-4-ylethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10140855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).