N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H26FN5O4 — CID 24757581

IUPACN-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)c4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H26FN5O4/c1-16(30)25-14-19-15-28(23(32)33-19)18-7-8-21(20(24)13-18)27-10-9-26-29(12-11-27)22(31)17-5-3-2-4-6-17/h2-8,13,19,26H,9-12,14-15H2,1H3,(H,25,30)/t19-/m0/s1
InChIKeyIXQCBVQJZYMEHD-IBGZPJMESA-N
MW455.49 g/mol
LogP1.75
Rot. Bonds5

About N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 24757581) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID24757581
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC NameN-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)c4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H26FN5O4/c1-16(30)25-14-19-15-28(23(32)33-19)18-7-8-21(20(24)13-18)27-10-9-26-29(12-11-27)22(31)17-5-3-2-4-6-17/h2-8,13,19,26H,9-12,14-15H2,1H3,(H,25,30)/t19-/m0/s1
InChIKeyIXQCBVQJZYMEHD-IBGZPJMESA-N
XLogP1.75
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide
CID 163558720
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757770
N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 25252719
N-[[(5S)-3-[3-fluoro-4-(6-hydroxy-1,4-diazepan-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73056504
N-[[(5S)-3-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54112761
N-[[3-[3-fluoro-4-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938305
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[3-[4-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69313085
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[1-(2-fluorobenzoyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 70891568
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
[1-[(Z)-N'-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carbonyl]carbamimidoyl]sulfanyl-2,2,2-trifluoroethylidene]azanium
CID 143551857

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 24757581) is N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)c4ccccc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is IXQCBVQJZYMEHD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-16(30)25-14-19-15-28(23(32)33-19)18-7-8-21(20(24)13-18)27-10-9-26-29(12-11-27)22(31)17-5-3-2-4-6-17/h2-8,13,19,26H,9-12,14-15H2,1H3,(H,25,30)/t19-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 455.49 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 24757581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).