3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one

C23H33FN2O3 — CID 171907054

IUPAC3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCC2(CC1)CC(O)CN(C1CCOCC1)C2
InChIInChI=1S/C23H33FN2O3/c24-19-4-1-18(2-5-19)3-6-22(28)25-11-9-23(10-12-25)15-21(27)16-26(17-23)20-7-13-29-14-8-20/h1-2,4-5,20-21,27H,3,6-17H2
InChIKeyRRMABGSVXWXBGX-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.61
Rot. Bonds4

About 3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one

3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one (PubChem CID 171907054) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
PubChem CID171907054
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC Name3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCC2(CC1)CC(O)CN(C1CCOCC1)C2
InChIInChI=1S/C23H33FN2O3/c24-19-4-1-18(2-5-19)3-6-22(28)25-11-9-23(10-12-25)15-21(27)16-26(17-23)20-7-13-29-14-8-20/h1-2,4-5,20-21,27H,3,6-17H2
InChIKeyRRMABGSVXWXBGX-UHFFFAOYSA-N
XLogP2.61
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one (CID 171907054) is 3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one is O=C(CCc1ccc(F)cc1)N1CCC2(CC1)CC(O)CN(C1CCOCC1)C2.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
The InChIKey is RRMABGSVXWXBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O3/c24-19-4-1-18(2-5-19)3-6-22(28)25-11-9-23(10-12-25)15-21(27)16-26(17-23)20-7-13-29-14-8-20/h1-2,4-5,20-21,27H,3,6-17H2.
What are the key properties of 3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one?
3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one has a molecular weight of 404.53 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one is sourced from PubChem (CID 171907054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).