4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole

C17H22FN3O — CID 56906436

IUPAC4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole
SMILESCc1nc(CN2CCCN(Cc3cccc(F)c3)CC2)co1
InChIInChI=1S/C17H22FN3O/c1-14-19-17(13-22-14)12-21-7-3-6-20(8-9-21)11-15-4-2-5-16(18)10-15/h2,4-5,10,13H,3,6-9,11-12H2,1H3
InChIKeyICBMAHRSOUZWQM-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.83
Rot. Bonds4

About 4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole

4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole (PubChem CID 56906436) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole
PubChem CID56906436
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole
SMILESCc1nc(CN2CCCN(Cc3cccc(F)c3)CC2)co1
InChIInChI=1S/C17H22FN3O/c1-14-19-17(13-22-14)12-21-7-3-6-20(8-9-21)11-15-4-2-5-16(18)10-15/h2,4-5,10,13H,3,6-9,11-12H2,1H3
InChIKeyICBMAHRSOUZWQM-UHFFFAOYSA-N
XLogP2.83
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazine
CID 46998417
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 63387530
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole
CID 163350274
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
CID 127265450
1-(1-benzofuran-5-ylmethyl)-4-[(3-fluorophenyl)methyl]piperazine
CID 56909995
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 155804078
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 91839385

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole?
The IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole (CID 56906436) is 4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole is Cc1nc(CN2CCCN(Cc3cccc(F)c3)CC2)co1.
What is the InChIKey of 4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole?
The InChIKey is ICBMAHRSOUZWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O/c1-14-19-17(13-22-14)12-21-7-3-6-20(8-9-21)11-15-4-2-5-16(18)10-15/h2,4-5,10,13H,3,6-9,11-12H2,1H3.
What are the key properties of 4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole?
4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole has a molecular weight of 303.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 56906436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).