(9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C27H33FN2O6 — CID 133073672

IUPAC(9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESO=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)CCOc3cccc(F)c3)CC2)CN1
InChIInChI=1S/C27H33FN2O6/c28-20-5-3-6-21(15-20)35-13-8-26(34)30-11-9-27(10-12-30)16-23(32)22(31)14-19-4-1-2-7-24(19)36-17-25(33)29-18-27/h1-7,15,22-23,31-32H,8-14,16-18H2,(H,29,33)/t22-,23+/m0/s1
InChIKeyMQECZBLPHOALLB-XZOQPEGZSA-N
MW500.57 g/mol
LogP2.07
Rot. Bonds4

About (9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 133073672) has the molecular formula C27H33FN2O6 and a molecular weight of 500.57 g/mol. Its IUPAC name is (9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name(9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
PubChem CID133073672
Molecular FormulaC27H33FN2O6
Molecular Weight500.57 g/mol
Exact Mass500.23
IUPAC Name(9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
SMILESO=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)CCOc3cccc(F)c3)CC2)CN1
InChIInChI=1S/C27H33FN2O6/c28-20-5-3-6-21(15-20)35-13-8-26(34)30-11-9-27(10-12-30)16-23(32)22(31)14-19-4-1-2-7-24(19)36-17-25(33)29-18-27/h1-7,15,22-23,31-32H,8-14,16-18H2,(H,29,33)/t22-,23+/m0/s1
InChIKeyMQECZBLPHOALLB-XZOQPEGZSA-N
XLogP2.07
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one with MolForge

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Related Compounds

(9R,10S)-9,10-dihydroxy-1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110075068
(9R,10S)-9,10-dihydroxy-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110065392
(9R,10S)-9,10-dihydroxy-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110065368
3-(3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 60739345
(7S)-1'-[3-(3-fluorophenoxy)propanoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133071467
(9R,10S)-9,10-dihydroxy-5-methyl-1'-(3-phenylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
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3-(3-fluorophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
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(9R,10S)-1'-[3-(3,4-dimethoxyphenyl)propanoyl]-9,10-dihydroxy-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
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3-(3-fluorophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
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(9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
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(9E)-1'-(3-pyridin-3-ylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-7,4'-piperidine]-4-one
CID 110063234
1-[2-[2-(3-fluorophenoxy)ethyl-methylamino]acetyl]imidazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The IUPAC name of (9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 133073672) is (9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.
What is the SMILES notation for (9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The canonical SMILES for (9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)CCOc3cccc(F)c3)CC2)CN1.
What is the InChIKey of (9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
The InChIKey is MQECZBLPHOALLB-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H33FN2O6/c28-20-5-3-6-21(15-20)35-13-8-26(34)30-11-9-27(10-12-30)16-23(32)22(31)14-19-4-1-2-7-24(19)36-17-25(33)29-18-27/h1-7,15,22-23,31-32H,8-14,16-18H2,(H,29,33)/t22-,23+/m0/s1.
What are the key properties of (9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?
(9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 500.57 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-1'-[3-(3-fluorophenoxy)propanoyl]-9,10-dihydroxyspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 133073672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).