1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one

C22H25FN2O3 — CID 108547017

IUPAC1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H25FN2O3/c23-19-8-4-7-18(17-19)22(27)25-13-6-12-24(14-15-25)21(26)11-5-16-28-20-9-2-1-3-10-20/h1-4,7-10,17H,5-6,11-16H2
InChIKeyINJCXIQWMSFOJU-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.36
Rot. Bonds6

About 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one

1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one (PubChem CID 108547017) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
PubChem CID108547017
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H25FN2O3/c23-19-8-4-7-18(17-19)22(27)25-13-6-12-24(14-15-25)21(26)11-5-16-28-20-9-2-1-3-10-20/h1-4,7-10,17H,5-6,11-16H2
InChIKeyINJCXIQWMSFOJU-UHFFFAOYSA-N
XLogP3.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073
4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 108536225
4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798374
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one
CID 119710558
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 78845795
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one
CID 55939281
3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282235
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one (CID 108547017) is 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
The InChIKey is INJCXIQWMSFOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c23-19-8-4-7-18(17-19)22(27)25-13-6-12-24(14-15-25)21(26)11-5-16-28-20-9-2-1-3-10-20/h1-4,7-10,17H,5-6,11-16H2.
What are the key properties of 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one?
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one has a molecular weight of 384.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 108547017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).