3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H32FN5O2 — CID 70713731

IUPAC3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCCN2CC3(CCN(c4ncccc4F)CC3)OC2=O)CC1
InChIInChI=1S/C21H32FN5O2/c1-2-24-13-15-25(16-14-24)9-4-10-27-17-21(29-20(27)28)6-11-26(12-7-21)19-18(22)5-3-8-23-19/h3,5,8H,2,4,6-7,9-17H2,1H3
InChIKeyLJVAZDSLABXUSG-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.04
Rot. Bonds6

About 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70713731) has the molecular formula C21H32FN5O2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70713731
Molecular FormulaC21H32FN5O2
Molecular Weight405.52 g/mol
Exact Mass405.25
IUPAC Name3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCCN2CC3(CCN(c4ncccc4F)CC3)OC2=O)CC1
InChIInChI=1S/C21H32FN5O2/c1-2-24-13-15-25(16-14-24)9-4-10-27-17-21(29-20(27)28)6-11-26(12-7-21)19-18(22)5-3-8-23-19/h3,5,8H,2,4,6-7,9-17H2,1H3
InChIKeyLJVAZDSLABXUSG-UHFFFAOYSA-N
XLogP2.04
TPSA52.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70713731) is 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCN1CCN(CCCN2CC3(CCN(c4ncccc4F)CC3)OC2=O)CC1.
What is the InChIKey of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is LJVAZDSLABXUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O2/c1-2-24-13-15-25(16-14-24)9-4-10-27-17-21(29-20(27)28)6-11-26(12-7-21)19-18(22)5-3-8-23-19/h3,5,8H,2,4,6-7,9-17H2,1H3.
What are the key properties of 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 405.52 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(3-fluoro-2-pyridinyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70713731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).