3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

C21H24F2N2O — CID 134046846

IUPAC3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24F2N2O/c22-19-7-2-17(3-8-19)6-11-21(26)25-13-1-12-24(14-15-25)16-18-4-9-20(23)10-5-18/h2-5,7-10H,1,6,11-16H2
InChIKeyAASOARYIZMWEEZ-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.63
Rot. Bonds5

About 3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 134046846) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID134046846
Molecular FormulaC21H24F2N2O
Molecular Weight358.43 g/mol
Exact Mass358.19
IUPAC Name3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24F2N2O/c22-19-7-2-17(3-8-19)6-11-21(26)25-13-1-12-24(14-15-25)16-18-4-9-20(23)10-5-18/h2-5,7-10H,1,6,11-16H2
InChIKeyAASOARYIZMWEEZ-UHFFFAOYSA-N
XLogP3.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838924
2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 47078406
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010057
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
1-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797362
1-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 70767330
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 134049380
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811792

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 134046846) is 3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1ccc(F)cc1)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is AASOARYIZMWEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O/c22-19-7-2-17(3-8-19)6-11-21(26)25-13-1-12-24(14-15-25)16-18-4-9-20(23)10-5-18/h2-5,7-10H,1,6,11-16H2.
What are the key properties of 3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 358.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 134046846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).