(1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane

C13H13FN4O — CID 157041315

IUPAC(1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESFc1cccc(-c2cn([C@@H]3CNC[C@H]4O[C@@H]34)nn2)c1
InChIInChI=1S/C13H13FN4O/c14-9-3-1-2-8(4-9)10-7-18(17-16-10)11-5-15-6-12-13(11)19-12/h1-4,7,11-13,15H,5-6H2/t11-,12-,13+/m1/s1
InChIKeyKCQRGTWHWVYRSW-UPJWGTAASA-N
MW260.27 g/mol
LogP1.00
Rot. Bonds2

About (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane

(1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane (PubChem CID 157041315) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane
PubChem CID157041315
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name(1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESFc1cccc(-c2cn([C@@H]3CNC[C@H]4O[C@@H]34)nn2)c1
InChIInChI=1S/C13H13FN4O/c14-9-3-1-2-8(4-9)10-7-18(17-16-10)11-5-15-6-12-13(11)19-12/h1-4,7,11-13,15H,5-6H2/t11-,12-,13+/m1/s1
InChIKeyKCQRGTWHWVYRSW-UPJWGTAASA-N
XLogP1.00
TPSA55.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,6S)-3-amino-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-oxanyl]methanol
CID 54640643
[(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-oxanyl]methanol
CID 54640644
1-(2-Methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole
CID 138555125
(2S,3S,4S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)piperidine-3,5-diol
CID 142471583
tert-butyl (1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 151478570
(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane
CID 155797754
1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone
CID 155797789
(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 156267120
4-(3-fluorophenyl)-1-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole
CID 157041259
5-(3-fluorophenyl)-1-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole
CID 157041275
tert-butyl (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 157041278
5-[4-(3-Fluorophenyl)triazol-1-yl]oxan-3-amine
CID 157041280

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane (CID 157041315) is (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane is Fc1cccc(-c2cn([C@@H]3CNC[C@H]4O[C@@H]34)nn2)c1.
What is the InChIKey of (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane?
The InChIKey is KCQRGTWHWVYRSW-UPJWGTAASA-N. The full InChI is InChI=1S/C13H13FN4O/c14-9-3-1-2-8(4-9)10-7-18(17-16-10)11-5-15-6-12-13(11)19-12/h1-4,7,11-13,15H,5-6H2/t11-,12-,13+/m1/s1.
What are the key properties of (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane?
(1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane has a molecular weight of 260.27 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 157041315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).