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

C14H15FN4O — CID 157041311

IUPAC(1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESCN1C[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C14H15FN4O/c1-18-7-12(14-13(8-18)20-14)19-6-11(16-17-19)9-3-2-4-10(15)5-9/h2-6,12-14H,7-8H2,1H3/t12-,13-,14+/m1/s1
InChIKeyLGHHAUZMGDFOAB-MCIONIFRSA-N
MW274.30 g/mol
LogP1.34
Rot. Bonds2

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

(1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane (PubChem CID 157041311) has the molecular formula C14H15FN4O and a molecular weight of 274.30 g/mol. Its IUPAC name is (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
PubChem CID157041311
Molecular FormulaC14H15FN4O
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC Name(1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESCN1C[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]2O[C@@H]2C1
InChIInChI=1S/C14H15FN4O/c1-18-7-12(14-13(8-18)20-14)19-6-11(16-17-19)9-3-2-4-10(15)5-9/h2-6,12-14H,7-8H2,1H3/t12-,13-,14+/m1/s1
InChIKeyLGHHAUZMGDFOAB-MCIONIFRSA-N
XLogP1.34
TPSA46.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
CID 46902601
(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
CID 46902702
(2S,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
CID 53240108
(2S,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
CID 53245417
1-(2-Methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole
CID 138555125
4-[4-(3,4-Difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 138555130
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
4-[4-(3,4,5-Trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 156116111
5-Methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 156116481
(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 156267120

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane (CID 157041311) is (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane is CN1C[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]2O[C@@H]2C1.
What is the InChIKey of (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The InChIKey is LGHHAUZMGDFOAB-MCIONIFRSA-N. The full InChI is InChI=1S/C14H15FN4O/c1-18-7-12(14-13(8-18)20-14)19-6-11(16-17-19)9-3-2-4-10(15)5-9/h2-6,12-14H,7-8H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of (1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane?
(1R,5R,6S)-5-[4-(3-fluorophenyl)triazol-1-yl]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane has a molecular weight of 274.30 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 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]-3-methyl-7-oxa-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 157041311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).