7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one

C16H22FN5O2 — CID 135307337

IUPAC7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one
SMILESNC/C(=C\F)COc1cnc(N2CCCC3(CNC(=O)C3)C2)nc1
InChIInChI=1S/C16H22FN5O2/c17-5-12(6-18)9-24-13-7-19-15(20-8-13)22-3-1-2-16(11-22)4-14(23)21-10-16/h5,7-8H,1-4,6,9-11,18H2,(H,21,23)/b12-5+
InChIKeyKQKXYGCYJLKONJ-LFYBBSHMSA-N
MW335.38 g/mol
LogP0.77
Rot. Bonds5

About 7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one

7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one (PubChem CID 135307337) has the molecular formula C16H22FN5O2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one
PubChem CID135307337
Molecular FormulaC16H22FN5O2
Molecular Weight335.38 g/mol
Exact Mass335.18
IUPAC Name7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one
SMILESNC/C(=C\F)COc1cnc(N2CCCC3(CNC(=O)C3)C2)nc1
InChIInChI=1S/C16H22FN5O2/c17-5-12(6-18)9-24-13-7-19-15(20-8-13)22-3-1-2-16(11-22)4-14(23)21-10-16/h5,7-8H,1-4,6,9-11,18H2,(H,21,23)/b12-5+
InChIKeyKQKXYGCYJLKONJ-LFYBBSHMSA-N
XLogP0.77
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one?
The IUPAC name of 7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one (CID 135307337) is 7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one is NC/C(=C\F)COc1cnc(N2CCCC3(CNC(=O)C3)C2)nc1.
What is the InChIKey of 7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one?
The InChIKey is KQKXYGCYJLKONJ-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H22FN5O2/c17-5-12(6-18)9-24-13-7-19-15(20-8-13)22-3-1-2-16(11-22)4-14(23)21-10-16/h5,7-8H,1-4,6,9-11,18H2,(H,21,23)/b12-5+.
What are the key properties of 7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one?
7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one has a molecular weight of 335.38 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 135307337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).