(3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one

C19H26FN3O2 — CID 140837595

IUPAC(3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESO=C1O[C@H](CCN2CCN(c3ccc(F)cn3)CC2)CC12CCCC2
InChIInChI=1S/C19H26FN3O2/c20-15-3-4-17(21-14-15)23-11-9-22(10-12-23)8-5-16-13-19(18(24)25-16)6-1-2-7-19/h3-4,14,16H,1-2,5-13H2/t16-/m1/s1
InChIKeyYGLIFJIHQOVQEM-MRXNPFEDSA-N
MW347.43 g/mol
LogP2.61
Rot. Bonds4

About (3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one

(3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one (PubChem CID 140837595) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is (3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
PubChem CID140837595
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name(3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESO=C1O[C@H](CCN2CCN(c3ccc(F)cn3)CC2)CC12CCCC2
InChIInChI=1S/C19H26FN3O2/c20-15-3-4-17(21-14-15)23-11-9-22(10-12-23)8-5-16-13-19(18(24)25-16)6-1-2-7-19/h3-4,14,16H,1-2,5-13H2/t16-/m1/s1
InChIKeyYGLIFJIHQOVQEM-MRXNPFEDSA-N
XLogP2.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one with MolForge

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Related Compounds

3-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 86273130
(3R)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837585
3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 118946947
4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 122688570
3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride
CID 140837655
(3R)-8-(azetidine-2-carbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327835
5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 118947113
(3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837521
(3R)-3-[2-(2-pyridin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
CID 135338368
5-[4-[2-(5-oxo-6-oxaspiro[3.4]octan-7-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 122695674
3-[2-[2-(2-methyl-4-pyridinyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 142436857
(5S)-3,3-diethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-one
CID 140837611

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The IUPAC name of (3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one (CID 140837595) is (3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one.
What is the SMILES notation for (3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The canonical SMILES for (3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one is O=C1O[C@H](CCN2CCN(c3ccc(F)cn3)CC2)CC12CCCC2.
What is the InChIKey of (3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The InChIKey is YGLIFJIHQOVQEM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26FN3O2/c20-15-3-4-17(21-14-15)23-11-9-22(10-12-23)8-5-16-13-19(18(24)25-16)6-1-2-7-19/h3-4,14,16H,1-2,5-13H2/t16-/m1/s1.
What are the key properties of (3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
(3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one has a molecular weight of 347.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one is sourced from PubChem (CID 140837595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).