1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone

C28H30FN5O6 — CID 166844986

IUPAC1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
SMILESO=C(CC1CC(n2cc(-c3cccc(F)c3)nn2)C(O)C(CO)O1)N1C[C@@H]2C[C@H]1CN2c1ccc2c(c1)OCO2
InChIInChI=1S/C28H30FN5O6/c29-17-3-1-2-16(6-17)22-13-34(31-30-22)23-9-21(40-26(14-35)28(23)37)10-27(36)33-12-19-7-20(33)11-32(19)18-4-5-24-25(8-18)39-15-38-24/h1-6,8,13,19-21,23,26,28,35,37H,7,9-12,14-15H2/t19-,20-,21?,23?,26?,28?/m0/s1
InChIKeyIBFGTAWBEPGZIW-KJSSCFFVSA-N
MW551.58 g/mol
LogP1.74
Rot. Bonds6

About 1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone

1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone (PubChem CID 166844986) has the molecular formula C28H30FN5O6 and a molecular weight of 551.58 g/mol. Its IUPAC name is 1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
PubChem CID166844986
Molecular FormulaC28H30FN5O6
Molecular Weight551.58 g/mol
Exact Mass551.22
IUPAC Name1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
SMILESO=C(CC1CC(n2cc(-c3cccc(F)c3)nn2)C(O)C(CO)O1)N1C[C@@H]2C[C@H]1CN2c1ccc2c(c1)OCO2
InChIInChI=1S/C28H30FN5O6/c29-17-3-1-2-16(6-17)22-13-34(31-30-22)23-9-21(40-26(14-35)28(23)37)10-27(36)33-12-19-7-20(33)11-32(19)18-4-5-24-25(8-18)39-15-38-24/h1-6,8,13,19-21,23,26,28,35,37H,7,9-12,14-15H2/t19-,20-,21?,23?,26?,28?/m0/s1
InChIKeyIBFGTAWBEPGZIW-KJSSCFFVSA-N
XLogP1.74
TPSA122.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone (CID 166844986) is 1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone is O=C(CC1CC(n2cc(-c3cccc(F)c3)nn2)C(O)C(CO)O1)N1C[C@@H]2C[C@H]1CN2c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The InChIKey is IBFGTAWBEPGZIW-KJSSCFFVSA-N. The full InChI is InChI=1S/C28H30FN5O6/c29-17-3-1-2-16(6-17)22-13-34(31-30-22)23-9-21(40-26(14-35)28(23)37)10-27(36)33-12-19-7-20(33)11-32(19)18-4-5-24-25(8-18)39-15-38-24/h1-6,8,13,19-21,23,26,28,35,37H,7,9-12,14-15H2/t19-,20-,21?,23?,26?,28?/m0/s1.
What are the key properties of 1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone has a molecular weight of 551.58 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-5-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone is sourced from PubChem (CID 166844986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).