1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one

C21H24ClFN2O2 — CID 134010089

IUPAC1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one
SMILESO=C(CCOc1ccccc1F)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClFN2O2/c22-18-8-6-17(7-9-18)16-24-11-3-12-25(14-13-24)21(26)10-15-27-20-5-2-1-4-19(20)23/h1-2,4-9H,3,10-16H2
InChIKeyIQQPAUCJEWKCHP-UHFFFAOYSA-N
MW390.89 g/mol
LogP3.98
Rot. Bonds6

About 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one (PubChem CID 134010089) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one
PubChem CID134010089
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one
SMILESO=C(CCOc1ccccc1F)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClFN2O2/c22-18-8-6-17(7-9-18)16-24-11-3-12-25(14-13-24)21(26)10-15-27-20-5-2-1-4-19(20)23/h1-2,4-9H,3,10-16H2
InChIKeyIQQPAUCJEWKCHP-UHFFFAOYSA-N
XLogP3.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
3-(2-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 23875673
1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55909848
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-6-fluorobenzoic acid
CID 22264040
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838924
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 22265251
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone
CID 19495105
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 55856431
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one (CID 134010089) is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one is O=C(CCOc1ccccc1F)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one?
The InChIKey is IQQPAUCJEWKCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c22-18-8-6-17(7-9-18)16-24-11-3-12-25(14-13-24)21(26)10-15-27-20-5-2-1-4-19(20)23/h1-2,4-9H,3,10-16H2.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one?
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one has a molecular weight of 390.89 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one is sourced from PubChem (CID 134010089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).