1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C21H28N4O3 — CID 154564757

IUPAC1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C21H28N4O3/c26-18-13-19(17-5-2-1-3-6-17)28-21(14-18)8-11-24(12-9-21)20(27)7-4-10-25-16-22-15-23-25/h1-3,5-6,15-16,18-19,26H,4,7-14H2/t18-,19-/m1/s1
InChIKeyCZXBAZDPWUOQBH-RTBURBONSA-N
MW384.48 g/mol
LogP2.33
Rot. Bonds5

About 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 154564757) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID154564757
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C21H28N4O3/c26-18-13-19(17-5-2-1-3-6-17)28-21(14-18)8-11-24(12-9-21)20(27)7-4-10-25-16-22-15-23-25/h1-3,5-6,15-16,18-19,26H,4,7-14H2/t18-,19-/m1/s1
InChIKeyCZXBAZDPWUOQBH-RTBURBONSA-N
XLogP2.33
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 154816564
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 154824012
3-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 154563709
N-[3-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-oxopropyl]methanesulfonamide
CID 154821022
3-(3-hydroxyphenyl)-1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 154824038
2-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone
CID 154565324
1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one
CID 154816484
(4-hydroxy-1-methylpiperidin-4-yl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154821214
[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 154566554
(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 155917874
2-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]acetamide
CID 154563342
(2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154564933

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 154564757) is 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2.
What is the InChIKey of 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is CZXBAZDPWUOQBH-RTBURBONSA-N. The full InChI is InChI=1S/C21H28N4O3/c26-18-13-19(17-5-2-1-3-6-17)28-21(14-18)8-11-24(12-9-21)20(27)7-4-10-25-16-22-15-23-25/h1-3,5-6,15-16,18-19,26H,4,7-14H2/t18-,19-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 384.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 154564757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).