1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone

C20H29FN2O2 — CID 97474920

IUPAC1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone
SMILESCCN(CC)[C@@H]1CCO[C@]2(CCN(C(=O)Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H29FN2O2/c1-3-22(4-2)18-9-12-25-20(14-18)10-11-23(15-20)19(24)13-16-5-7-17(21)8-6-16/h5-8,18H,3-4,9-15H2,1-2H3/t18-,20-/m1/s1
InChIKeyKJXXKTRWRUKWJT-UYAOXDASSA-N
MW348.46 g/mol
LogP2.86
Rot. Bonds5

About 1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone

1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 97474920) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone
PubChem CID97474920
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone
SMILESCCN(CC)[C@@H]1CCO[C@]2(CCN(C(=O)Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H29FN2O2/c1-3-22(4-2)18-9-12-25-20(14-18)10-11-23(15-20)19(24)13-16-5-7-17(21)8-6-16/h5-8,18H,3-4,9-15H2,1-2H3/t18-,20-/m1/s1
InChIKeyKJXXKTRWRUKWJT-UYAOXDASSA-N
XLogP2.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone (CID 97474920) is 1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone is CCN(CC)[C@@H]1CCO[C@]2(CCN(C(=O)Cc3ccc(F)cc3)C2)C1.
What is the InChIKey of 1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is KJXXKTRWRUKWJT-UYAOXDASSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-3-22(4-2)18-9-12-25-20(14-18)10-11-23(15-20)19(24)13-16-5-7-17(21)8-6-16/h5-8,18H,3-4,9-15H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of 1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone?
1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 348.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,9R)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 97474920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).