1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one

C19H27FN2O2 — CID 97409240

IUPAC1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1
InChIInChI=1S/C19H27FN2O2/c1-15(2)18(23)21-9-7-19(8-10-21)14-24-12-11-22(19)13-16-3-5-17(20)6-4-16/h3-6,15H,7-14H2,1-2H3
InChIKeyJLERMCWUKRRAFO-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.68
Rot. Bonds3

About 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one

1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one (PubChem CID 97409240) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
PubChem CID97409240
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1
InChIInChI=1S/C19H27FN2O2/c1-15(2)18(23)21-9-7-19(8-10-21)14-24-12-11-22(19)13-16-3-5-17(20)6-4-16/h3-6,15H,7-14H2,1-2H3
InChIKeyJLERMCWUKRRAFO-UHFFFAOYSA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one (CID 97409240) is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one?
The InChIKey is JLERMCWUKRRAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-15(2)18(23)21-9-7-19(8-10-21)14-24-12-11-22(19)13-16-3-5-17(20)6-4-16/h3-6,15H,7-14H2,1-2H3.
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one?
1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one has a molecular weight of 334.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one is sourced from PubChem (CID 97409240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).