4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile

C25H27FN4O2 — CID 47092268

IUPAC4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(Cc2cccc(F)c2)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIInChI=1S/C25H27FN4O2/c26-22-7-5-6-21(14-22)17-29(16-20-10-8-19(15-27)9-11-20)18-30-23(31)25(28-24(30)32)12-3-1-2-4-13-25/h5-11,14H,1-4,12-13,16-18H2,(H,28,32)
InChIKeyCCYVCWXAIRBJDW-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.30
Rot. Bonds6

About 4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile

4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile (PubChem CID 47092268) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
PubChem CID47092268
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(Cc2cccc(F)c2)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIInChI=1S/C25H27FN4O2/c26-22-7-5-6-21(14-22)17-29(16-20-10-8-19(15-27)9-11-20)18-30-23(31)25(28-24(30)32)12-3-1-2-4-13-25/h5-11,14H,1-4,12-13,16-18H2,(H,28,32)
InChIKeyCCYVCWXAIRBJDW-UHFFFAOYSA-N
XLogP4.30
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile (CID 47092268) is 4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile is N#Cc1ccc(CN(Cc2cccc(F)c2)CN2C(=O)NC3(CCCCCC3)C2=O)cc1.
What is the InChIKey of 4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
The InChIKey is CCYVCWXAIRBJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-22-7-5-6-21(14-22)17-29(16-20-10-8-19(15-27)9-11-20)18-30-23(31)25(28-24(30)32)12-3-1-2-4-13-25/h5-11,14H,1-4,12-13,16-18H2,(H,28,32).
What are the key properties of 4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile has a molecular weight of 434.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 47092268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).