N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H23FN6O3 — CID 53354958

IUPACN-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CN(Cc3cn[nH]n3)C4)c(F)c2)C(=O)O1
InChIInChI=1S/C23H23FN6O3/c1-14(31)25-9-20-13-30(23(32)33-20)19-4-5-21(22(24)7-19)15-2-3-16-10-29(11-17(16)6-15)12-18-8-26-28-27-18/h2-8,20H,9-13H2,1H3,(H,25,31)(H,26,27,28)/t20-/m0/s1
InChIKeyNRHMEAQGPCUGRW-FQEVSTJZSA-N
MW450.47 g/mol
LogP2.59
Rot. Bonds6

About N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 53354958) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID53354958
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CN(Cc3cn[nH]n3)C4)c(F)c2)C(=O)O1
InChIInChI=1S/C23H23FN6O3/c1-14(31)25-9-20-13-30(23(32)33-20)19-4-5-21(22(24)7-19)15-2-3-16-10-29(11-17(16)6-15)12-18-8-26-28-27-18/h2-8,20H,9-13H2,1H3,(H,25,31)(H,26,27,28)/t20-/m0/s1
InChIKeyNRHMEAQGPCUGRW-FQEVSTJZSA-N
XLogP2.59
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 53354958) is N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CN(Cc3cn[nH]n3)C4)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is NRHMEAQGPCUGRW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-14(31)25-9-20-13-30(23(32)33-20)19-4-5-21(22(24)7-19)15-2-3-16-10-29(11-17(16)6-15)12-18-8-26-28-27-18/h2-8,20H,9-13H2,1H3,(H,25,31)(H,26,27,28)/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 450.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-ylmethyl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 53354958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).