5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile

C19H24FN3O2 — CID 135374611

IUPAC5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile
SMILESCCN1CC2(CCN(Cc3ccc(F)c(C#N)c3)CC2)O[C@@H](C)C1=O
InChIInChI=1S/C19H24FN3O2/c1-3-23-13-19(25-14(2)18(23)24)6-8-22(9-7-19)12-15-4-5-17(20)16(10-15)11-21/h4-5,10,14H,3,6-9,12-13H2,1-2H3/t14-/m0/s1
InChIKeyFCCROWMNVKRSFJ-AWEZNQCLSA-N
MW345.42 g/mol
LogP2.30
Rot. Bonds3

About 5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile

5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile (PubChem CID 135374611) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile
PubChem CID135374611
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile
SMILESCCN1CC2(CCN(Cc3ccc(F)c(C#N)c3)CC2)O[C@@H](C)C1=O
InChIInChI=1S/C19H24FN3O2/c1-3-23-13-19(25-14(2)18(23)24)6-8-22(9-7-19)12-15-4-5-17(20)16(10-15)11-21/h4-5,10,14H,3,6-9,12-13H2,1-2H3/t14-/m0/s1
InChIKeyFCCROWMNVKRSFJ-AWEZNQCLSA-N
XLogP2.30
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile (CID 135374611) is 5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile is CCN1CC2(CCN(Cc3ccc(F)c(C#N)c3)CC2)O[C@@H](C)C1=O.
What is the InChIKey of 5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is FCCROWMNVKRSFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-3-23-13-19(25-14(2)18(23)24)6-8-22(9-7-19)12-15-4-5-17(20)16(10-15)11-21/h4-5,10,14H,3,6-9,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile?
5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 345.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135374611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).