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

C18H25FN2O2 — CID 97423100

IUPAC1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)[C@H]1CCO[C@]2(CCN(C(=O)Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C18H25FN2O2/c1-20(2)16-7-10-23-18(12-16)8-9-21(13-18)17(22)11-14-3-5-15(19)6-4-14/h3-6,16H,7-13H2,1-2H3/t16-,18+/m0/s1
InChIKeyPBQFFIQEPYZFSG-FUHWJXTLSA-N
MW320.41 g/mol
LogP2.08
Rot. Bonds3

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

1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 97423100) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone
PubChem CID97423100
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)[C@H]1CCO[C@]2(CCN(C(=O)Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C18H25FN2O2/c1-20(2)16-7-10-23-18(12-16)8-9-21(13-18)17(22)11-14-3-5-15(19)6-4-14/h3-6,16H,7-13H2,1-2H3/t16-,18+/m0/s1
InChIKeyPBQFFIQEPYZFSG-FUHWJXTLSA-N
XLogP2.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone (CID 97423100) is 1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone is CN(C)[C@H]1CCO[C@]2(CCN(C(=O)Cc3ccc(F)cc3)C2)C1.
What is the InChIKey of 1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is PBQFFIQEPYZFSG-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-20(2)16-7-10-23-18(12-16)8-9-21(13-18)17(22)11-14-3-5-15(19)6-4-14/h3-6,16H,7-13H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of 1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone?
1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 320.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,9S)-9-(dimethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 97423100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).