1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone

C14H19FN4O3 — CID 97492488

IUPAC1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCO[C@]2(CCCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C14H19FN4O3/c15-11-6-16-13(17-7-11)19-3-1-2-14(10-19)9-18(4-5-22-14)12(21)8-20/h6-7,20H,1-5,8-10H2/t14-/m1/s1
InChIKeyMLPDNILSMCUUTI-CQSZACIVSA-N
MW310.33 g/mol
LogP-0.19
Rot. Bonds2

About 1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone

1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone (PubChem CID 97492488) has the molecular formula C14H19FN4O3 and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone
PubChem CID97492488
Molecular FormulaC14H19FN4O3
Molecular Weight310.33 g/mol
Exact Mass310.14
IUPAC Name1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCO[C@]2(CCCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C14H19FN4O3/c15-11-6-16-13(17-7-11)19-3-1-2-14(10-19)9-18(4-5-22-14)12(21)8-20/h6-7,20H,1-5,8-10H2/t14-/m1/s1
InChIKeyMLPDNILSMCUUTI-CQSZACIVSA-N
XLogP-0.19
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methoxy-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 97450999
2-Cyclopropyl-1-[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97451026
2-Methyl-1-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one
CID 118739023
2-(8-Pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethanol
CID 118739115
8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118742778
1-[4-(5-Methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 118742796
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol
CID 118743010
1-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone
CID 118743025
N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 118745728
8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
1-[4-(5-Methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742795
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 118743009

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone (CID 97492488) is 1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone is O=C(CO)N1CCO[C@]2(CCCN(c3ncc(F)cn3)C2)C1.
What is the InChIKey of 1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone?
The InChIKey is MLPDNILSMCUUTI-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19FN4O3/c15-11-6-16-13(17-7-11)19-3-1-2-14(10-19)9-18(4-5-22-14)12(21)8-20/h6-7,20H,1-5,8-10H2/t14-/m1/s1.
What are the key properties of 1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone?
1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone has a molecular weight of 310.33 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone is sourced from PubChem (CID 97492488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).