(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one

C19H24FNO3 — CID 111456888

IUPAC(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESCCOC1CC(O)C12CCN(C(=O)/C=C/c1cccc(F)c1)CC2
InChIInChI=1S/C19H24FNO3/c1-2-24-17-13-16(22)19(17)8-10-21(11-9-19)18(23)7-6-14-4-3-5-15(20)12-14/h3-7,12,16-17,22H,2,8-11,13H2,1H3/b7-6+
InChIKeyATXFRQJQKNAOST-VOTSOKGWSA-N
MW333.40 g/mol
LogP2.62
Rot. Bonds4

About (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one

(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 111456888) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one
PubChem CID111456888
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one
SMILESCCOC1CC(O)C12CCN(C(=O)/C=C/c1cccc(F)c1)CC2
InChIInChI=1S/C19H24FNO3/c1-2-24-17-13-16(22)19(17)8-10-21(11-9-19)18(23)7-6-14-4-3-5-15(20)12-14/h3-7,12,16-17,22H,2,8-11,13H2,1H3/b7-6+
InChIKeyATXFRQJQKNAOST-VOTSOKGWSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R*,3S*)-7-{3-[(4-fluorobenzyl)thio]propanoyl}-3-methoxy-7-azaspiro[3.5]nonan-1-ol
CID 70770753
N-benzyl-3-[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]-N-methylpropanamide
CID 72918991
(1R*,3S*)-7-[4-(4-fluorophenyl)butanoyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
CID 72932016
(E)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 145965590
(E)-1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 145978357
(1R*,3S*)-3-ethoxy-7-(4-phenylbutanoyl)-7-azaspiro[3.5]nonan-1-ol
CID 72914758
(3S*,4S*)-4-(4-fluorophenyl)-1-(3-methylbut-2-enoyl)piperidin-3-ol
CID 50950840
(1S,3R)-7-[(E)-2-methyl-3-phenylprop-2-enyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 86283291
{1-[(2E)-3-(3,5-Difluorophenyl)-2-propenoyl]-4-piperidinyl}methanol
CID 59305204
(E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one
CID 59305225
3-(3,5-Difluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 66938101
(E)-3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 67540557

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one (CID 111456888) is (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one is CCOC1CC(O)C12CCN(C(=O)/C=C/c1cccc(F)c1)CC2.
What is the InChIKey of (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is ATXFRQJQKNAOST-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-2-24-17-13-16(22)19(17)8-10-21(11-9-19)18(23)7-6-14-4-3-5-15(20)12-14/h3-7,12,16-17,22H,2,8-11,13H2,1H3/b7-6+.
What are the key properties of (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one?
(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 333.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 111456888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).