N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C27H28FN7O3 — CID 23403845

About N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23403845) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 23403845
• Molecular Formula: C27H28FN7O3
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.22
• IUPAC Name: N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(Cc4cnc[nH]4)Cc4cnc[nH]4)cc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C27H28FN7O3/c1-18(36)31-11-24-15-35(27(37)38-24)23-6-7-25(26(28)8-23)20-4-2-19(3-5-20)12-34(13-21-9-29-16-32-21)14-22-10-30-17-33-22/h2-10,16-17,24H,11-15H2,1H3,(H,29,32)(H,30,33)(H,31,36)/t24-/m0/s1
• InChIKey: GZHYMLHQXDBYPB-DEOSSOPVSA-N
• XLogP: 3.60
• TPSA: 119.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23403845) is N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN(Cc4cnc[nH]4)Cc4cnc[nH]4)cc3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is GZHYMLHQXDBYPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-18(36)31-11-24-15-35(27(37)38-24)23-6-7-25(26(28)8-23)20-4-2-19(3-5-20)12-34(13-21-9-29-16-32-21)14-22-10-30-17-33-22/h2-10,16-17,24H,11-15H2,1H3,(H,29,32)(H,30,33)(H,31,36)/t24-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 517.57 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23403845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).