5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile

C23H22FN3O2 — CID 159234924

IUPAC5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccc(C[C@@H](C#N)CC(=O)C3(N)CCOCC3)cc2)ccc1F
InChIInChI=1S/C23H22FN3O2/c24-21-6-5-19(13-20(21)15-26)18-3-1-16(2-4-18)11-17(14-25)12-22(28)23(27)7-9-29-10-8-23/h1-6,13,17H,7-12,27H2/t17-/m1/s1
InChIKeyKTIUAGLMKGYUSV-QGZVFWFLSA-N
MW391.45 g/mol
LogP3.51
Rot. Bonds6

About 5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile

5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile (PubChem CID 159234924) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile
PubChem CID159234924
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccc(C[C@@H](C#N)CC(=O)C3(N)CCOCC3)cc2)ccc1F
InChIInChI=1S/C23H22FN3O2/c24-21-6-5-19(13-20(21)15-26)18-3-1-16(2-4-18)11-17(14-25)12-22(28)23(27)7-9-29-10-8-23/h1-6,13,17H,7-12,27H2/t17-/m1/s1
InChIKeyKTIUAGLMKGYUSV-QGZVFWFLSA-N
XLogP3.51
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile (CID 159234924) is 5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile is N#Cc1cc(-c2ccc(C[C@@H](C#N)CC(=O)C3(N)CCOCC3)cc2)ccc1F.
What is the InChIKey of 5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is KTIUAGLMKGYUSV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-21-6-5-19(13-20(21)15-26)18-3-1-16(2-4-18)11-17(14-25)12-22(28)23(27)7-9-29-10-8-23/h1-6,13,17H,7-12,27H2/t17-/m1/s1.
What are the key properties of 5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile?
5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 391.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 159234924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).