N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide

C27H25FN4O4 — CID 67016457

IUPACN-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)C=Cc4cccnc4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C27H25FN4O4/c1-18(33)30-16-23-17-32(27(35)36-23)22-9-10-24(25(28)13-22)21-7-4-20(5-8-21)15-31-26(34)11-6-19-3-2-12-29-14-19/h2-14,23H,15-17H2,1H3,(H,30,33)(H,31,34)/t23-/m0/s1
InChIKeySQNBPZQZQSEVGF-QHCPKHFHSA-N
MW488.52 g/mol
LogP3.68
Rot. Bonds8

About N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide

N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 67016457) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID67016457
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC NameN-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)C=Cc4cccnc4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C27H25FN4O4/c1-18(33)30-16-23-17-32(27(35)36-23)22-9-10-24(25(28)13-22)21-7-4-20(5-8-21)15-31-26(34)11-6-19-3-2-12-29-14-19/h2-14,23H,15-17H2,1H3,(H,30,33)(H,31,34)/t23-/m0/s1
InChIKeySQNBPZQZQSEVGF-QHCPKHFHSA-N
XLogP3.68
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-[[(3-fluoro-4-pyridinyl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403908
(E)-N-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 22274052
N-[[(5S)-3-[4-[4-[[(2-amino-1-hydroxy-2-pyridin-3-ylethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126489314
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-aminopropanamide
CID 11247379
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
(pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate
CID 88863670
N-[[3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71294897
(2R)-N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-2-aminobutanamide
CID 11189943
N-[[3-[3-fluoro-4-[4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404201
N-[[(5S)-3-[4-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404056
N-[[(5S)-3-[3-fluoro-4-[4-[[(6-methyl-2-pyridinyl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403957
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
CID 143007056

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide (CID 67016457) is N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)C=Cc4cccnc4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is SQNBPZQZQSEVGF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-18(33)30-16-23-17-32(27(35)36-23)22-9-10-24(25(28)13-22)21-7-4-20(5-8-21)15-31-26(34)11-6-19-3-2-12-29-14-19/h2-14,23H,15-17H2,1H3,(H,30,33)(H,31,34)/t23-/m0/s1.
What are the key properties of N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 488.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 67016457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).