(7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane

C23H31FN4O3 — CID 166512107

IUPAC(7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane
SMILESCCCCOc1ccc(F)cc1C1CCN([C@@H]2COC3(C2)CN(c2nnco2)C3)CC1
InChIInChI=1S/C23H31FN4O3/c1-2-3-10-29-21-5-4-18(24)11-20(21)17-6-8-27(9-7-17)19-12-23(31-13-19)14-28(15-23)22-26-25-16-30-22/h4-5,11,16-17,19H,2-3,6-10,12-15H2,1H3/t19-/m0/s1
InChIKeyUXTNZJOQYHYXRT-IBGZPJMESA-N
MW430.52 g/mol
LogP3.61
Rot. Bonds7

About (7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane

(7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane (PubChem CID 166512107) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is (7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane
PubChem CID166512107
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name(7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane
SMILESCCCCOc1ccc(F)cc1C1CCN([C@@H]2COC3(C2)CN(c2nnco2)C3)CC1
InChIInChI=1S/C23H31FN4O3/c1-2-3-10-29-21-5-4-18(24)11-20(21)17-6-8-27(9-7-17)19-12-23(31-13-19)14-28(15-23)22-26-25-16-30-22/h4-5,11,16-17,19H,2-3,6-10,12-15H2,1H3/t19-/m0/s1
InChIKeyUXTNZJOQYHYXRT-IBGZPJMESA-N
XLogP3.61
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of (7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane (CID 166512107) is (7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for (7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for (7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane is CCCCOc1ccc(F)cc1C1CCN([C@@H]2COC3(C2)CN(c2nnco2)C3)CC1.
What is the InChIKey of (7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is UXTNZJOQYHYXRT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-2-3-10-29-21-5-4-18(24)11-20(21)17-6-8-27(9-7-17)19-12-23(31-13-19)14-28(15-23)22-26-25-16-30-22/h4-5,11,16-17,19H,2-3,6-10,12-15H2,1H3/t19-/m0/s1.
What are the key properties of (7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane?
(7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 430.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-(2-butoxy-5-fluorophenyl)piperidin-1-yl]-2-(1,3,4-oxadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 166512107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).