2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde

C21H24FN3O2 — CID 118040774

IUPAC2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde
SMILESO=Cc1ccc(Oc2ccc(F)cc2)nc1N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-26)21(23-20)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2
InChIKeyPQBCVGXIOQTFPL-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.89
Rot. Bonds5

About 2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde

2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde (PubChem CID 118040774) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde
PubChem CID118040774
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde
SMILESO=Cc1ccc(Oc2ccc(F)cc2)nc1N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-26)21(23-20)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2
InChIKeyPQBCVGXIOQTFPL-UHFFFAOYSA-N
XLogP3.89
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-4-[6-(4-fluorophenoxy)pyrazin-2-yl]-1,4-diazepane
CID 91432319
4-(4-fluorophenoxy)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]pyrimidine
CID 133315639
2-(4-cyclopropylpiperazin-1-yl)quinoline-3-carbaldehyde
CID 61441804
1-(1-cyclobutylpiperidin-3-yl)-4-(4-fluorophenyl)piperazine
CID 45211866
2-piperidin-1-yl-6-(trifluoromethyl)pyridine-3-carbaldehyde
CID 11482301
7-(3-cyclobutyl-2H-imidazol-1-yl)-8-fluoro-2-phenoxyquinoline
CID 174522072
4-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 56575580
1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane
CID 56574045
1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane
CID 91526375
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437
4-(4-fluorophenoxy)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]pyrimidin-2-amine
CID 56574207
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromobenzaldehyde
CID 63150716

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde?
The IUPAC name of 2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde (CID 118040774) is 2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde?
The canonical SMILES for 2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde is O=Cc1ccc(Oc2ccc(F)cc2)nc1N1CCCN(C2CCC2)CC1.
What is the InChIKey of 2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde?
The InChIKey is PQBCVGXIOQTFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-26)21(23-20)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2.
What are the key properties of 2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde?
2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde has a molecular weight of 369.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclobutyl-1,4-diazepan-1-yl)-6-(4-fluorophenoxy)pyridine-3-carbaldehyde is sourced from PubChem (CID 118040774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).