1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one

C21H23FN2O4 — CID 108544168

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H23FN2O4/c1-15(28-17-9-7-16(25)8-10-17)20(26)23-11-4-12-24(14-13-23)21(27)18-5-2-3-6-19(18)22/h2-3,5-10,15,25H,4,11-14H2,1H3
InChIKeyMJGXOFXSFLFHQL-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.67
Rot. Bonds4

About 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one (PubChem CID 108544168) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
PubChem CID108544168
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H23FN2O4/c1-15(28-17-9-7-16(25)8-10-17)20(26)23-11-4-12-24(14-13-23)21(27)18-5-2-3-6-19(18)22/h2-3,5-10,15,25H,4,11-14H2,1H3
InChIKeyMJGXOFXSFLFHQL-UHFFFAOYSA-N
XLogP2.67
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108545500
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534785
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534702
1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108545543
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
CID 108546756
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
(2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride
CID 119282161
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108546808

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one (CID 108544168) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one is CC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one?
The InChIKey is MJGXOFXSFLFHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-15(28-17-9-7-16(25)8-10-17)20(26)23-11-4-12-24(14-13-23)21(27)18-5-2-3-6-19(18)22/h2-3,5-10,15,25H,4,11-14H2,1H3.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one has a molecular weight of 386.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one is sourced from PubChem (CID 108544168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).