(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one

C29H39FN2O3 — CID 156741475

IUPAC(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one
SMILESC/C=C/CCC(=O)C=C1CCCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)OC2=O
InChIInChI=1S/C29H39FN2O3/c1-2-3-4-7-26(33)21-23-6-5-14-29(15-12-23)22-27(35-28(29)34)13-16-31-17-19-32(20-18-31)25-10-8-24(30)9-11-25/h2-3,8-11,21,27H,4-7,12-20,22H2,1H3/b3-2+,23-21?/t27-,29?/m0/s1
InChIKeyPGLPPSOOYKXITF-PJRYBEMNSA-N
MW482.64 g/mol
LogP5.46
Rot. Bonds8

About (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one

(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one (PubChem CID 156741475) has the molecular formula C29H39FN2O3 and a molecular weight of 482.64 g/mol. Its IUPAC name is (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one
PubChem CID156741475
Molecular FormulaC29H39FN2O3
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one
SMILESC/C=C/CCC(=O)C=C1CCCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)OC2=O
InChIInChI=1S/C29H39FN2O3/c1-2-3-4-7-26(33)21-23-6-5-14-29(15-12-23)22-27(35-28(29)34)13-16-31-17-19-32(20-18-31)25-10-8-24(30)9-11-25/h2-3,8-11,21,27H,4-7,12-20,22H2,1H3/b3-2+,23-21?/t27-,29?/m0/s1
InChIKeyPGLPPSOOYKXITF-PJRYBEMNSA-N
XLogP5.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
N-[1-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopropyl]acetamide
CID 167327855
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559
(3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327773
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733
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-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 118947113
(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one
CID 156741393
(3R)-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-8-propanoyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327819
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285771
methyl (3R)-3-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 167327851

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one?
The IUPAC name of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one (CID 156741475) is (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one.
What is the SMILES notation for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one?
The canonical SMILES for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one is C/C=C/CCC(=O)C=C1CCCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)OC2=O.
What is the InChIKey of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one?
The InChIKey is PGLPPSOOYKXITF-PJRYBEMNSA-N. The full InChI is InChI=1S/C29H39FN2O3/c1-2-3-4-7-26(33)21-23-6-5-14-29(15-12-23)22-27(35-28(29)34)13-16-31-17-19-32(20-18-31)25-10-8-24(30)9-11-25/h2-3,8-11,21,27H,4-7,12-20,22H2,1H3/b3-2+,23-21?/t27-,29?/m0/s1.
What are the key properties of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one?
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one has a molecular weight of 482.64 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one is sourced from PubChem (CID 156741475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).