benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C25H21FN2O4 — CID 176893796

IUPACbenzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=Cc1cc(OC2C3CN(C(=O)OCc4ccccc4)CC32)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H21FN2O4/c26-19-8-6-18(7-9-19)22-10-17(14-29)11-23(27-22)32-24-20-12-28(13-21(20)24)25(30)31-15-16-4-2-1-3-5-16/h1-11,14,20-21,24H,12-13,15H2
InChIKeyHUIRAXQTHNWFJR-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.35
Rot. Bonds6

About benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 176893796) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID176893796
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Namebenzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=Cc1cc(OC2C3CN(C(=O)OCc4ccccc4)CC32)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H21FN2O4/c26-19-8-6-18(7-9-19)22-10-17(14-29)11-23(27-22)32-24-20-12-28(13-21(20)24)25(30)31-15-16-4-2-1-3-5-16/h1-11,14,20-21,24H,12-13,15H2
InChIKeyHUIRAXQTHNWFJR-UHFFFAOYSA-N
XLogP4.35
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate
CID 170323440
benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 170387652
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176893798
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
CID 175957776
2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid
CID 167723393
benzyl 4-(2-fluorophenoxy)piperidine-1-carboxylate
CID 143774976
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660
benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
CID 162343225

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 176893796) is benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate is O=Cc1cc(OC2C3CN(C(=O)OCc4ccccc4)CC32)nc(-c2ccc(F)cc2)c1.
What is the InChIKey of benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is HUIRAXQTHNWFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c26-19-8-6-18(7-9-19)22-10-17(14-29)11-23(27-22)32-24-20-12-28(13-21(20)24)25(30)31-15-16-4-2-1-3-5-16/h1-11,14,20-21,24H,12-13,15H2.
What are the key properties of benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 432.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 176893796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).