9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

C21H29FN2O2 — CID 70706443

IUPAC9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C/C=C/c3ccc(F)cc3)CC2)CN1CCCO
InChIInChI=1S/C21H29FN2O2/c22-19-6-4-18(5-7-19)3-1-12-23-14-10-21(11-15-23)9-8-20(26)24(17-21)13-2-16-25/h1,3-7,25H,2,8-17H2/b3-1+
InChIKeyZJGVUDVLGUKKLO-HNQUOIGGSA-N
MW360.47 g/mol
LogP2.93
Rot. Bonds6

About 9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70706443) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70706443
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C/C=C/c3ccc(F)cc3)CC2)CN1CCCO
InChIInChI=1S/C21H29FN2O2/c22-19-6-4-18(5-7-19)3-1-12-23-14-10-21(11-15-23)9-8-20(26)24(17-21)13-2-16-25/h1,3-7,25H,2,8-17H2/b3-1+
InChIKeyZJGVUDVLGUKKLO-HNQUOIGGSA-N
XLogP2.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70706443) is 9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(C/C=C/c3ccc(F)cc3)CC2)CN1CCCO.
What is the InChIKey of 9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZJGVUDVLGUKKLO-HNQUOIGGSA-N. The full InChI is InChI=1S/C21H29FN2O2/c22-19-6-4-18(5-7-19)3-1-12-23-14-10-21(11-15-23)9-8-20(26)24(17-21)13-2-16-25/h1,3-7,25H,2,8-17H2/b3-1+.
What are the key properties of 9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 360.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70706443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).