1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one

C21H27FN2O4 — CID 91912885

IUPAC1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
SMILESCOC1C(=O)N(C2CCN(C(=O)Cc3cccc(F)c3)CC2)C12CCOCC2
InChIInChI=1S/C21H27FN2O4/c1-27-19-20(26)24(21(19)7-11-28-12-8-21)17-5-9-23(10-6-17)18(25)14-15-3-2-4-16(22)13-15/h2-4,13,17,19H,5-12,14H2,1H3
InChIKeyDIHFTQDJNLSGKW-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.77
Rot. Bonds4

About 1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one

1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one (PubChem CID 91912885) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
PubChem CID91912885
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Name1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one
SMILESCOC1C(=O)N(C2CCN(C(=O)Cc3cccc(F)c3)CC2)C12CCOCC2
InChIInChI=1S/C21H27FN2O4/c1-27-19-20(26)24(21(19)7-11-28-12-8-21)17-5-9-23(10-6-17)18(25)14-15-3-2-4-16(22)13-15/h2-4,13,17,19H,5-12,14H2,1H3
InChIKeyDIHFTQDJNLSGKW-UHFFFAOYSA-N
XLogP1.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The IUPAC name of 1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one (CID 91912885) is 1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one.
What is the SMILES notation for 1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The canonical SMILES for 1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one is COC1C(=O)N(C2CCN(C(=O)Cc3cccc(F)c3)CC2)C12CCOCC2.
What is the InChIKey of 1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
The InChIKey is DIHFTQDJNLSGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-27-19-20(26)24(21(19)7-11-28-12-8-21)17-5-9-23(10-6-17)18(25)14-15-3-2-4-16(22)13-15/h2-4,13,17,19H,5-12,14H2,1H3.
What are the key properties of 1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one?
1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one has a molecular weight of 390.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-3-methoxy-7-oxa-1-azaspiro[3.5]nonan-2-one is sourced from PubChem (CID 91912885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).