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

C22H25FN6O2 — CID 142879280

IUPAC4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile
SMILESCNCC/C(N)=C/N(N)CC1CN(c2ccc(-c3ccc(C#N)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H25FN6O2/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/h2-7,10,12,19,27H,8-9,13-14,25-26H2,1H3/b17-12-
InChIKeyNAKMBAAVFAXEFZ-ATVHPVEESA-N
MW424.48 g/mol
LogP2.27
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

4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile (PubChem CID 142879280) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 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.

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
PubChem CID142879280
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
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
SMILESCNCC/C(N)=C/N(N)CC1CN(c2ccc(-c3ccc(C#N)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H25FN6O2/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/h2-7,10,12,19,27H,8-9,13-14,25-26H2,1H3/b17-12-
InChIKeyNAKMBAAVFAXEFZ-ATVHPVEESA-N
XLogP2.27
TPSA120.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.27
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'}

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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;ethane;propane
CID 142879279
N-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 135351769
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzamide
CID 158273364
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
N-[[3-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098860
N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide
CID 145042320
4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide
CID 74381893
4-[4-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-2-fluorophenyl]-N,N-dimethylbenzenesulfonamide
CID 158139593
6-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-[4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]morpholin-2-one
CID 142219312
N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide;ethane
CID 145042319

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?
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 (CID 142879280) 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.
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?
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 is 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?
The InChIKey is NAKMBAAVFAXEFZ-ATVHPVEESA-N. The full InChI is InChI=1S/C22H25FN6O2/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/h2-7,10,12,19,27H,8-9,13-14,25-26H2,1H3/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?
4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile has a molecular weight of 424.48 g/mol, XLogP of 2.27, 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 is sourced from PubChem (CID 142879280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).