4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane

C27H39FN6O2 — CID 142879279

IUPAC4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane
SMILESCC.CCC.CNCC/C(N)=C/N(N)CC1CN(c2ccc(-c3ccc(C#N)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H25FN6O2.C3H8.C2H6/c1-27-9-8-17(25)12-28(26)13-19-14-29(22(30)31-19)18-6-7-20(21(23)10-18)16-4-2-15(11-24)3-5-16;1-3-2;1-2/h2-7,10,12,19,27H,8-9,13-14,25-26H2,1H3;3H2,1-2H3;1-2H3/b17-12-;;
InChIKeyQYDUYTUDNUOHIV-GYMWKSPMSA-N
MW498.65 g/mol
LogP4.72
Rot. Bonds8

About 4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane

4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane (PubChem CID 142879279) has the molecular formula C27H39FN6O2 and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane.

Molecular Properties

Compound Name4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane
PubChem CID142879279
Molecular FormulaC27H39FN6O2
Molecular Weight498.65 g/mol
Exact Mass498.31
IUPAC Name4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane
SMILESCC.CCC.CNCC/C(N)=C/N(N)CC1CN(c2ccc(-c3ccc(C#N)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H25FN6O2.C3H8.C2H6/c1-27-9-8-17(25)12-28(26)13-19-14-29(22(30)31-19)18-6-7-20(21(23)10-18)16-4-2-15(11-24)3-5-16;1-3-2;1-2/h2-7,10,12,19,27H,8-9,13-14,25-26H2,1H3;3H2,1-2H3;1-2H3/b17-12-;;
InChIKeyQYDUYTUDNUOHIV-GYMWKSPMSA-N
XLogP4.72
TPSA120.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane with MolForge

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Related Compounds

4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile
CID 142879280
N-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzamide
CID 158273364
1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 135351769
tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 152801322
(5S)-5-ethyl-3-[4-(4-ethylphenyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59264706
4-[4-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-2-fluorophenyl]-N,N-dimethylbenzenesulfonamide
CID 158139593
N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane
CID 145042319
1-ethyl-3-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 129071137
N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide
CID 145042320
N-[[3-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098860
4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide
CID 74381893

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane?
The IUPAC name of 4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane (CID 142879279) is 4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane.
What is the SMILES notation for 4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane?
The canonical SMILES for 4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane is CC.CCC.CNCC/C(N)=C/N(N)CC1CN(c2ccc(-c3ccc(C#N)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of 4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane?
The InChIKey is QYDUYTUDNUOHIV-GYMWKSPMSA-N. The full InChI is InChI=1S/C22H25FN6O2.C3H8.C2H6/c1-27-9-8-17(25)12-28(26)13-19-14-29(22(30)31-19)18-6-7-20(21(23)10-18)16-4-2-15(11-24)3-5-16;1-3-2;1-2/h2-7,10,12,19,27H,8-9,13-14,25-26H2,1H3;3H2,1-2H3;1-2H3/b17-12-;;.
What are the key properties of 4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane?
4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane has a molecular weight of 498.65 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile;ethane;propane is sourced from PubChem (CID 142879279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).