4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

C23H27FN2O3 — CID 55941073

IUPAC4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCCOc3cccc(F)c3)CC2)c1
InChIInChI=1S/C23H27FN2O3/c1-18-6-2-7-19(16-18)23(28)26-12-5-11-25(13-14-26)22(27)10-4-15-29-21-9-3-8-20(24)17-21/h2-3,6-9,16-17H,4-5,10-15H2,1H3
InChIKeyBSVNSFNRLIUJHS-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.67
Rot. Bonds6

About 4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 55941073) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID55941073
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCCOc3cccc(F)c3)CC2)c1
InChIInChI=1S/C23H27FN2O3/c1-18-6-2-7-19(16-18)23(28)26-12-5-11-25(13-14-26)22(27)10-4-15-29-21-9-3-8-20(24)17-21/h2-3,6-9,16-17H,4-5,10-15H2,1H3
InChIKeyBSVNSFNRLIUJHS-UHFFFAOYSA-N
XLogP3.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.67
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

1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017
4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546929
(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 78850559
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one
CID 55939281
4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 108536225
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
3-(3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 60739345
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
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282235

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 55941073) is 4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is Cc1cccc(C(=O)N2CCCN(C(=O)CCCOc3cccc(F)c3)CC2)c1.
What is the InChIKey of 4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is BSVNSFNRLIUJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-18-6-2-7-19(16-18)23(28)26-12-5-11-25(13-14-26)22(27)10-4-15-29-21-9-3-8-20(24)17-21/h2-3,6-9,16-17H,4-5,10-15H2,1H3.
What are the key properties of 4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 398.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 55941073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).