2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile

C27H30FN3O2 — CID 59138206

IUPAC2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OCC#N)ccc2F)cc1
InChIInChI=1S/C27H30FN3O2/c1-2-3-7-25-30-27(14-5-4-6-15-27)26(32)31(25)19-20-8-10-21(11-9-20)23-18-22(33-17-16-29)12-13-24(23)28/h8-13,18H,2-7,14-15,17,19H2,1H3
InChIKeyJHYGFYOSIBWVGO-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.03
Rot. Bonds8

About 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile (PubChem CID 59138206) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile
PubChem CID59138206
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OCC#N)ccc2F)cc1
InChIInChI=1S/C27H30FN3O2/c1-2-3-7-25-30-27(14-5-4-6-15-27)26(32)31(25)19-20-8-10-21(11-9-20)23-18-22(33-17-16-29)12-13-24(23)28/h8-13,18H,2-7,14-15,17,19H2,1H3
InChIKeyJHYGFYOSIBWVGO-UHFFFAOYSA-N
XLogP6.03
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile?
The IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile (CID 59138206) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile?
The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OCC#N)ccc2F)cc1.
What is the InChIKey of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile?
The InChIKey is JHYGFYOSIBWVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-2-3-7-25-30-27(14-5-4-6-15-27)26(32)31(25)19-20-8-10-21(11-9-20)23-18-22(33-17-16-29)12-13-24(23)28/h8-13,18H,2-7,14-15,17,19H2,1H3.
What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile?
2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile has a molecular weight of 447.55 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile is sourced from PubChem (CID 59138206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).