1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C15H22N4O3 — CID 164697172

IUPAC1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3
InChIInChI=1S/C15H22N4O3/c20-7-11-12-6-18(8-15(12)4-3-13(11)22-15)14(21)2-1-5-19-10-16-9-17-19/h9-13,20H,1-8H2/t11-,12+,13+,15+/m1/s1
InChIKeyJUYSZCZGKVRSLZ-OSFYFWSMSA-N
MW306.37 g/mol
LogP0.06
Rot. Bonds5

About 1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 164697172) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID164697172
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3
InChIInChI=1S/C15H22N4O3/c20-7-11-12-6-18(8-15(12)4-3-13(11)22-15)14(21)2-1-5-19-10-16-9-17-19/h9-13,20H,1-8H2/t11-,12+,13+,15+/m1/s1
InChIKeyJUYSZCZGKVRSLZ-OSFYFWSMSA-N
XLogP0.06
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

formic acid;N-[[(1S,5S,6R,7R)-3-(1,2-oxazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 171339039
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(4-methylphenyl)propan-1-one
CID 154822305
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(2-methoxyphenyl)propan-1-one
CID 155912226
2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 154821255
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 94528437
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 133109858
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 78081907
1-[(1S,5S,6R,7S)-6-(hydroxymethyl)-3-[(6-methyl-2-pyridinyl)methyl]-11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-4-pyrazol-1-ylbutan-1-one
CID 176503033
formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 166597986
N-[[(1S,5S,6R,7R)-3-hept-5-enoyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 171150651

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 164697172) is 1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3.
What is the InChIKey of 1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is JUYSZCZGKVRSLZ-OSFYFWSMSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-7-11-12-6-18(8-15(12)4-3-13(11)22-15)14(21)2-1-5-19-10-16-9-17-19/h9-13,20H,1-8H2/t11-,12+,13+,15+/m1/s1.
What are the key properties of 1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 306.37 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 164697172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).