4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one

C23H28FNO3 — CID 60554330

IUPAC4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CCCOc2ccccc2F)cc1
InChIInChI=1S/C23H28FNO3/c1-27-19-14-12-18(13-15-19)21-9-3-2-6-16-25(21)23(26)11-7-17-28-22-10-5-4-8-20(22)24/h4-5,8,10,12-15,21H,2-3,6-7,9,11,16-17H2,1H3
InChIKeyAMTMHUXLMUJOIH-UHFFFAOYSA-N
MW385.48 g/mol
LogP5.14
Rot. Bonds7

About 4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one

4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one (PubChem CID 60554330) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one
PubChem CID60554330
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CCCOc2ccccc2F)cc1
InChIInChI=1S/C23H28FNO3/c1-27-19-14-12-18(13-15-19)21-9-3-2-6-16-25(21)23(26)11-7-17-28-22-10-5-4-8-20(22)24/h4-5,8,10,12-15,21H,2-3,6-7,9,11,16-17H2,1H3
InChIKeyAMTMHUXLMUJOIH-UHFFFAOYSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 55.14
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

7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
CID 55764594
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 166174195
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one?
The IUPAC name of 4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one (CID 60554330) is 4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one?
The canonical SMILES for 4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one is COc1ccc(C2CCCCCN2C(=O)CCCOc2ccccc2F)cc1.
What is the InChIKey of 4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one?
The InChIKey is AMTMHUXLMUJOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-27-19-14-12-18(13-15-19)21-9-3-2-6-16-25(21)23(26)11-7-17-28-22-10-5-4-8-20(22)24/h4-5,8,10,12-15,21H,2-3,6-7,9,11,16-17H2,1H3.
What are the key properties of 4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one?
4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one has a molecular weight of 385.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one is sourced from PubChem (CID 60554330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).