1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one

C17H23FN2O3 — CID 118791784

IUPAC1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
SMILESCC(=O)N1CCN(C(=O)CCCc2ccc(F)cc2)CC(O)C1
InChIInChI=1S/C17H23FN2O3/c1-13(21)19-9-10-20(12-16(22)11-19)17(23)4-2-3-14-5-7-15(18)8-6-14/h5-8,16,22H,2-4,9-12H2,1H3
InChIKeyIIRNRLUHIRVCEW-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.20
Rot. Bonds4

About 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one

1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one (PubChem CID 118791784) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
PubChem CID118791784
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
SMILESCC(=O)N1CCN(C(=O)CCCc2ccc(F)cc2)CC(O)C1
InChIInChI=1S/C17H23FN2O3/c1-13(21)19-9-10-20(12-16(22)11-19)17(23)4-2-3-14-5-7-15(18)8-6-14/h5-8,16,22H,2-4,9-12H2,1H3
InChIKeyIIRNRLUHIRVCEW-UHFFFAOYSA-N
XLogP1.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 82486693
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110308630
(3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135119662
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 111561727
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)butanamide
CID 110406316
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
N-[(3S,4R)-1-[4-(4-fluorophenyl)butanoyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70777047
4-(4-fluorophenyl)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)butan-1-one
CID 72926830
4-(4-fluorophenyl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]butan-1-one
CID 97150225
(4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135108327
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110290585

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one (CID 118791784) is 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one is CC(=O)N1CCN(C(=O)CCCc2ccc(F)cc2)CC(O)C1.
What is the InChIKey of 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one?
The InChIKey is IIRNRLUHIRVCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-13(21)19-9-10-20(12-16(22)11-19)17(23)4-2-3-14-5-7-15(18)8-6-14/h5-8,16,22H,2-4,9-12H2,1H3.
What are the key properties of 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one?
1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one has a molecular weight of 322.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 118791784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).