1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

C18H24FNO2 — CID 164641753

IUPAC1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)C[C@@H](Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C18H24FNO2/c1-14(21)20-9-7-18(8-10-20)13-16(6-11-22-18)12-15-2-4-17(19)5-3-15/h2-5,16H,6-13H2,1H3/t16-/m1/s1
InChIKeyFXHGUMJOUMEJBY-MRXNPFEDSA-N
MW305.39 g/mol
LogP3.18
Rot. Bonds2

About 1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 164641753) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
PubChem CID164641753
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)C[C@@H](Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C18H24FNO2/c1-14(21)20-9-7-18(8-10-20)13-16(6-11-22-18)12-15-2-4-17(19)5-3-15/h2-5,16H,6-13H2,1H3/t16-/m1/s1
InChIKeyFXHGUMJOUMEJBY-MRXNPFEDSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutanoyl]pyrrolidine
CID 3795985
3-(2,2-dimethyloxan-4-yl)-3-phenyl-N,N-dipropylpropanamide
CID 2957681
2-(3-Fluorophenyl)-1-{1-oxa-9-azaspiro[5.5]undecan-9-YL}ethan-1-one
CID 110203850
1-(4-{Cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-YL)-2-ethylbutan-1-one
CID 91919181
[6-(4-Fluorophenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] propanoate
CID 126734
3-[2-(3,4-difluorophenyl)ethyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine
CID 45231273
3-[2-(3,4-Difluorophenyl)ethyl]-1-(3-methoxypropanoyl)piperidine
CID 45238956
4-(4-Fluorobenzyl)-1-oxa-9-azaspiro[5.5]undecane
CID 86820598
4-(3-Fluorobenzyl)-1-oxa-9-azaspiro[5.5]undecane
CID 86820599
2-(2-Fluorophenyl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-YL]ethan-1-one
CID 91907732
1-{4-[Cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-butanone
CID 91908297
2-(2-Fluorophenyl)-1-{4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-YL}ethan-1-one
CID 91917959

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (CID 164641753) is 1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is CC(=O)N1CCC2(CC1)C[C@@H](Cc1ccc(F)cc1)CCO2.
What is the InChIKey of 1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is FXHGUMJOUMEJBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-14(21)20-9-7-18(8-10-20)13-16(6-11-22-18)12-15-2-4-17(19)5-3-15/h2-5,16H,6-13H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 305.39 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 164641753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).